Crystallography Open Database

Information card for entry 4115525

Preview

Coordinates	4115525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H39 Br N8 O17
Calculated formula	C56 H36 Br N8 O17
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	18.34 ± 0.002 Å
b	15.68 ± 0.002 Å
c	18.216 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5238.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2805
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
178926 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115525.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115525.cif
69080	2012-12-02	cif/ Adding structures of 4115525 via cif-deposit CGI script.	4115525.cif