Crystallography Open Database

Information card for entry 2300327

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Coordinates	2300327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	O=C(N1c2ccccc2C=Cc2c1cccc2)N
Title of publication	Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
Authors of publication	Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Journal of Applied Crystallography
Year of publication	2011
Journal volume	44
Journal issue	1
Pages of publication	213 - 215
a	7.55 ± 0.0016 Å
b	11.186 ± 0.003 Å
c	13.954 ± 0.003 Å
α	90°
β	92.938 ± 0.008°
γ	90°
Cell volume	1176.9 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 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	0.0594
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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