Crystallography Open Database

Information card for entry 7158091

Preview

Coordinates	7158091.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TPA-P6(n-He)
Formula	C116 H125 N13 O14
Calculated formula	C116 H125 N13 O14
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	16.27079 ± 0.00007 Å
b	24.574 ± 0.00009 Å
c	28.66463 ± 0.00011 Å
α	112.948 ± 0.0004°
β	98.3767 ± 0.0004°
γ	100.387 ± 0.0003°
Cell volume	10081.8 ± 0.08 Å³
Cell temperature	169.99 ± 0.13 K
Ambient diffraction temperature	169.99 ± 0.13 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.2094
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	7158091.cif
265478	2021-05-25	cif/ Adding structures of 7158091, 7158092, 7158093 via cif-deposit CGI script.	7158091.cif