Crystallography Open Database

Information card for entry 1544307

Preview

Coordinates	1544307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N9 O2.75
Calculated formula	C12 H12 N9 O2.75
SMILES	n1cn(cc1)c1nc(nc(n1)n1ccnc1)n1cncc1.O.O.O
Title of publication	Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds
Authors of publication	Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	6
a	38.9915 ± 0.0011 Å
b	6.9971 ± 0.0002 Å
c	29.1584 ± 0.0009 Å
α	90°
β	130.424 ± 0.002°
γ	90°
Cell volume	6056 ± 0.4 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	0.0744
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1544307.cif
187406	2016-10-19	cif/ Adding structures of 1544300, 1544301, 1544302, 1544303, 1544304, 1544305, 1544306, 1544307 via cif-deposit CGI script.	1544307.cif