Crystallography Open Database

Information card for entry 7158093

Preview

Coordinates	7158093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104.58 H103.32 N13 O14.58
Calculated formula	C104.579 H103.316 N13 O14.579
Title of publication	Assembly and optical properties of 1D helical bundles induced by triphenylamine, side chains and solvents in crystals.
Authors of publication	Pang, Zhi; Qi, Ting; Li, Baolin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	25
Pages of publication	5555 - 5562
a	10.3686 ± 0.0001 Å
b	31.9891 ± 0.0003 Å
c	31.1143 ± 0.0002 Å
α	90°
β	95.405 ± 0.001°
γ	90°
Cell volume	10274.2 ± 0.15 Å³
Cell temperature	170 ± 0.15 K
Ambient diffraction temperature	170 ± 0.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2654
Weighted residual factors for all reflections included in the refinement	0.2779
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267237 (current)	2021-07-05	cif/ Updating files of 7158091, 7158092, 7158093 Original log message: Adding full bibliography for 7158091--7158093.cif.	7158093.cif
265478	2021-05-25	cif/ Adding structures of 7158091, 7158092, 7158093 via cif-deposit CGI script.	7158093.cif