Crystallography Open Database

Information card for entry 1544305

Preview

Coordinates	1544305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O0
Calculated formula	C20 H20 N2
SMILES	n1ccc(cc1)c1c(c(c(c(c1C)C)c1ccncc1)C)C
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	21.105 ± 0.004 Å
b	6.5848 ± 0.0011 Å
c	11.241 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1562.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
187406 (current)	2016-10-19	cif/ Adding structures of 1544300, 1544301, 1544302, 1544303, 1544304, 1544305, 1544306, 1544307 via cif-deposit CGI script.	1544305.cif