Crystallography Open Database

Information card for entry 4115523

Preview

Coordinates	4115523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H28 N6 O13
Calculated formula	C39.5 H28 N6 O13
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	13.139 ± 0.006 Å
b	13.139 ± 0.006 Å
c	23.087 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	3986 ± 3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.2288
Residual factor for significantly intense reflections	0.1463
Weighted residual factors for significantly intense reflections	0.4051
Weighted residual factors for all reflections included in the refinement	0.4464
Goodness-of-fit parameter for all reflections included in the refinement	1.335
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4115523.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115523.cif
69078	2012-12-02	cif/ Adding structures of 4115523 via cif-deposit CGI script.	4115523.cif