Crystallography Open Database

Information card for entry 1505452

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Structure parameters

Chemical name	6,21-diphenyl-13,14-diethyl-2-azabenziporphyrin
Formula	C37 H30 N4
Calculated formula	C37 H30 N4
SMILES	c1c2nccc1C(c1ccccc1)=c1nc(cc1)C=c1[nH]c(c(c1CC)CC)=Cc1nc(cc1)=C2c1ccccc1
Title of publication	Aromatic and nonaromatic pyriporphyrins.
Authors of publication	Lash, Timothy D.; Pokharel, Komal; Serling, Jill M.; Yant, Valerie R.; Ferrence, Gregory M.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	15
Pages of publication	2863 - 2866
a	11.0647 ± 0.0008 Å
b	11.1233 ± 0.0008 Å
c	12.2123 ± 0.0009 Å
α	70.0811 ± 0.0013°
β	86.9756 ± 0.0014°
γ	75.9468 ± 0.0013°
Cell volume	1370.09 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0779
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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