Crystallography Open Database

Information card for entry 2311085

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Structure parameters

Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	c12N(c3c(C=Cc1cccc2)cccc3)C(=O)N
Title of publication	<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector
Authors of publication	van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.
Journal of publication	Acta Crystallographica Section A
Year of publication	2016
Journal volume	72
Journal issue	2
Pages of publication	236 - 242
a	7.68 Å
b	11.44 Å
c	13.92 Å
α	90°
β	91.22°
γ	90°
Cell volume	1222.72 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.389
Residual factor for significantly intense reflections	0.389
Weighted residual factors for significantly intense reflections	0.369
Weighted residual factors for all reflections included in the refinement	0.369
Goodness-of-fit parameter for all reflections	1.366
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181922 (current)	2016-04-06	hkl/2/31/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/31/10.	2311085.cif 2311085.hkl
181466	2016-04-04	cif/ Updating files of 2311081, 2311082, 2311083, 2311084, 2311085 Original log message: Adding full bibliography for 2311081--2311085.cif.	2311085.cif 2311085.hkl
176233	2016-02-06	cif/ hkl/ Adding structures of 2311081, 2311082, 2311083, 2311084, 2311085 via cif-deposit CGI script.	2311085.cif 2311085.hkl