Crystallography Open Database

Information card for entry 4505406

Preview

Coordinates	4505406.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenylbutazone cyclohexane solvate
Formula	C22 H26 N2 O2
Calculated formula	C22.0006 H26.0012 N2 O2
Title of publication	Isostructurality among Five Solvates of Phenylbutazone
Authors of publication	Hosokawa, Toshihito; Datta, Sharmistha; Sheth, Agam R.; Brooks, Neil R.; Young, Jr., Victor G.; Grant, David J. W.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1195 - 1201
a	25.653 ± 0.003 Å
b	5.6091 ± 0.0007 Å
c	27.551 ± 0.004 Å
α	90°
β	98.621 ± 0.002°
γ	90°
Cell volume	3919.5 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179589 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/54.	4505406.cif
132290	2015-02-22	cif/4/50/ (antanas@koala.ibt.lt) Updating bibliography for CIF 4505402, 4505403, 4505404, 4505405, 4505406.	4505406.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505406.cif
51415	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505402, 4505403, 4505404, 4505405, 4505406 via cif-deposit CGI script.	4505406.cif