Crystallography Open Database

Information card for entry 4502541

Preview

Coordinates	4502541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13.5 N2 O6.75
Calculated formula	C13 H13.5 N2 O6.75
Title of publication	Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering?
Authors of publication	Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2152
a	3.7606 ± 0.0001 Å
b	15.2613 ± 0.0003 Å
c	22.7185 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1303.85 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4502541.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502541.cif
36465	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502541 via cif-deposit CGI script.	4502541.cif