Crystallography Open Database

Information card for entry 4029334

Preview

Coordinates	4029334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 N2
Calculated formula	C30 H20 N2
SMILES	n1c2c3ccccc3c3ccccc3c2n2c1c1ccccc1c(c2C)c1ccccc1
Title of publication	Modular Assembly of Ring-Fused and π-Extended Phenanthroimidazoles via C-H Activation and Alkyne Annulation.
Authors of publication	Zheng, Liyao; Hua, Ruimao
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	3930 - 3936
a	9.114 ± 0.003 Å
b	9.534 ± 0.003 Å
c	11.901 ± 0.003 Å
α	96.66 ± 0.02°
β	99.74 ± 0.03°
γ	93.8 ± 0.02°
Cell volume	1008.4 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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