Crystallography Open Database

Information card for entry 7222271

Preview

Coordinates	7222271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N2
Calculated formula	C28 H20 N2
Title of publication	Gearing motion in cogwheel pairs of molecular rotors: weak-coupling limit
Authors of publication	Kaleta, Jiří; Michl, Josef; Mézière, Cécile; Simonov, Sergey; Zorina, Leokadiya; Wzietek, Pawel; Rodríguez-Fortea, Antonio; Canadell, Enric; Batail, Patrick
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	41
Pages of publication	7829
a	5.7123 ± 0.0019 Å
b	5.7076 ± 0.0017 Å
c	33.016 ± 0.018 Å
α	90°
β	93.68 ± 0.05°
γ	90°
Cell volume	1074.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2607
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	0.861
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222271.cif
171042	2015-12-09	cif/ Updating files of 7222270, 7222271 Original log message: Adding full bibliography for 7222270--7222271.cif.	7222271.cif
158239	2015-09-23	cif/ Adding structures of 7222270, 7222271 via cif-deposit CGI script.	7222271.cif