Crystallography Open Database

Information card for entry 4509787

Preview

Coordinates	4509787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N4
Calculated formula	C42 H30 N4
SMILES	c1(c2ccccc2cc2c1cccc2)c1nn(cc1)Cc1ccc(Cn2nc(c3c4ccccc4cc4ccccc34)cc2)cc1
Title of publication	Anthracene-Arrangement-Dependent Emissions of Crystals of 9-Anthrylpyrazole Derivatives
Authors of publication	Zhang, Zuolun; Zhang, Yu; Yao, Dandan; Bi, Hai; Javed, Iqbal; Fan, Yan; Zhang, Hongyu; Wang, Yue
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5069
a	12.711 ± 0.003 Å
b	13.51 ± 0.003 Å
c	18.494 ± 0.004 Å
α	90°
β	104.54 ± 0.03°
γ	90°
Cell volume	3074.2 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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