Crystallography Open Database

Information card for entry 4502536

Preview

Coordinates	4502536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N4 O11
Calculated formula	C22 H18 N4 O11
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	9.705 ± 0.003 Å
b	10.926 ± 0.005 Å
c	11.469 ± 0.007 Å
α	104.74 ± 0.03°
β	95.68 ± 0.03°
γ	113.8 ± 0.03°
Cell volume	1047.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0846
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4502536.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502536.cif
36460	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502536 via cif-deposit CGI script.	4502536.cif