Crystallography Open Database

Information card for entry 4033159

Preview

Coordinates	4033159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 N4
Calculated formula	C32 H22 N4
SMILES	c12=Cc3nc(=Cc4cc(c([nH]4)C=c4nc(C=c(cc1c1ccccc1)[nH]2)cc4)c1ccccc1)cc3
Title of publication	Rational Synthesis of 2-Bromoporphyrins and 2,12-Dibromoporphyrins.
Authors of publication	Bornhof, Anna-Bea; Xiong, Ruisheng; Borbas, K. Eszter
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	23
Pages of publication	12908 - 12913
a	7.0436 ± 0.0008 Å
b	16.3407 ± 0.0015 Å
c	9.9285 ± 0.0011 Å
α	90°
β	93.145 ± 0.008°
γ	90°
Cell volume	1141 ± 0.2 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	0.1603
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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