Crystallography Open Database

Information card for entry 4502539

Preview

Coordinates	4502539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N4 O7.5
Calculated formula	C15 H17 N4 O7.5
SMILES	C1(=O)c2c(N(C(=O)N1C)C)ncn2C.c1(cc(c(c(c1)O)O)O)C(=O)O.O
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	19.966 ± 0.004 Å
b	15.8 ± 0.003 Å
c	13.111 ± 0.003 Å
α	90°
β	130.78 ± 0.003°
γ	90°
Cell volume	3131.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0447
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4502539.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502539.cif
36463	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502539 via cif-deposit CGI script.	4502539.cif