Crystallography Open Database

Information card for entry 4505807

Preview

Coordinates	4505807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O3
Calculated formula	C16 H12 N2 O3
Title of publication	Preparation and Structural Evaluation of the Conformational Polymorphs of α-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile
Authors of publication	Vrcelj, Ranko M.; Shepherd, Evelyn E. A.; Yoon, Choon-Sup; Sherwood, John N.; Kennedy, Alan R.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	6
Pages of publication	609
a	4.6002 ± 0.0007 Å
b	31.947 ± 0.004 Å
c	9.511 ± 0.001 Å
α	90°
β	92.81 ± 0.01°
γ	90°
Cell volume	1396.1 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for all reflections	0.0537
Weighted residual factors for significantly intense reflections	0.0425
Goodness-of-fit parameter for significantly intense reflections	1.493
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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