Crystallography Open Database

Information card for entry 4502535

Preview

Coordinates	4502535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O6
Calculated formula	C15 H16 N2 O6
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	6.2726 ± 0.0002 Å
b	7.273 ± 0.0002 Å
c	16.4002 ± 0.0005 Å
α	98.43 ± 0.002°
β	94.791 ± 0.002°
γ	95.896 ± 0.002°
Cell volume	732.48 ± 0.04 Å³
Cell temperature	225 ± 2 K
Ambient diffraction temperature	225 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179556 (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 4/50/25.	4502535.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502535.cif
36459	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502535 via cif-deposit CGI script.	4502535.cif