Crystallography Open Database

Information card for entry 1544306

Preview

Coordinates	1544306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O2
Calculated formula	C16 H16 N2 O2
SMILES	O.O.n1ccc(cc1)c1ccc(c2ccncc2)cc1
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	7.4431 ± 0.0004 Å
b	3.9111 ± 0.0002 Å
c	22.7679 ± 0.0012 Å
α	90°
β	99.239 ± 0.004°
γ	90°
Cell volume	654.19 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1322
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
187406 (current)	2016-10-19	cif/ Adding structures of 1544300, 1544301, 1544302, 1544303, 1544304, 1544305, 1544306, 1544307 via cif-deposit CGI script.	1544306.cif