Crystallography Open Database

Information card for entry 4303511

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Structure parameters

Formula	C40 H31 N5 O3
Calculated formula	C40 H31 N5 O3
SMILES	O(c1ccc(C2=Nc3nc(cc3)=C(c3[nH]c(cc3)C(=c3nc(cc3)c3[nH]c2cc3)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
Title of publication	6-Azahemiporphycene: A New Member of the Porphyrinoid Family
Authors of publication	Federica Mandoj; Sara Nardis; Giuseppe Pomarico; Manuela Stefanelli; Luca Schiaffino; Gianfranco Ercolani; Luca Prodi; Damiano Genovese; Nelsi Zaccheroni; Frank R. Fronczek; Kevin M. Smith; Xiao Xiao; Jing Shen; Karl M. Kadish; Roberto Paolesse
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	10346 - 10357
a	37.86 ± 0.012 Å
b	10.166 ± 0.002 Å
c	17.081 ± 0.005 Å
α	90°
β	109.082 ± 0.012°
γ	90°
Cell volume	6213 ± 3 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	4
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	0.126
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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