Crystallography Open Database

Information card for entry 4025357

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Structure parameters

Common name	compound 3
Chemical name	N1,N8-bis(diphenylmethylene)biphenylene-1,8-diamine
Formula	C38 H26 N2
Calculated formula	C38 H26 N2
SMILES	c1(cccc2c3cccc(c3c12)N=C(c1ccccc1)c1ccccc1)N=C(c1ccccc1)c1ccccc1
Title of publication	Structure and Stereodynamics of Aryldiimino Derivatives
Authors of publication	Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2572 - 2577
a	13.4862 ± 0.001 Å
b	12.4518 ± 0.001 Å
c	17.2162 ± 0.0013 Å
α	90°
β	106.421 ± 0.001°
γ	90°
Cell volume	2773.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0633
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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