Crystallography Open Database

Information card for entry 7216206

Preview

Coordinates	7216206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H71 N21 O16 S4
Calculated formula	C74 H71 N21 O16 S4
Title of publication	Intermolecular hydrogen transfer and solubility tuning in multi-component molecular crystals of the API piroxicam
Authors of publication	Thomas, Lynne H.; Klapwijk, Anneke R.; Wales, Craig; Wilson, Chick C.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5924
a	6.9103 ± 0.0001 Å
b	22.1444 ± 0.0005 Å
c	25.1813 ± 0.0005 Å
α	90°
β	97.068 ± 0.001°
γ	90°
Cell volume	3824.07 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1322
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216206.cif
119394	2014-07-07	cif/ Updating files of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 Original log message: Adding full bibliography for 7216204--7216215.cif.	7216206.cif
114944	2014-05-31	cif/ Adding structures of 7216204, 7216205, 7216206, 7216207, 7216208, 7216209, 7216210, 7216211, 7216212, 7216213, 7216214, 7216215 via cif-deposit CGI script.	7216206.cif