Crystallography Open Database

Information card for entry 4115527

Preview

Coordinates	4115527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N4 O8.5
Calculated formula	C29 H21 N4 O8.5
Title of publication	Inclusion Compounds of Tetrakis(4-nitrophenyl)methane: C-H...O Networks, Pseudopolymorphism, and Structural Transformations
Authors of publication	Ram Thaimattam; Feng Xue; Jagarlapudi A. R. P. Sarma; Thomas C. W. Mak; Gautam R. Desiraju
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	4432 - 4445
a	18.257 ± 0.004 Å
b	15.668 ± 0.003 Å
c	18.333 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5244.2 ± 1.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2195
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2171
Weighted residual factors for all reflections included in the refinement	0.2392
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115527.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115527.cif
69082	2012-12-02	cif/ Adding structures of 4115527 via cif-deposit CGI script.	4115527.cif