Crystallography Open Database

Information card for entry 4024681

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Coordinates	4024681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Br N4 Zn
Calculated formula	C31 H27 Br N4 Zn
Title of publication	Synthesis and Photochemical Properties of 12-Substituted versus 13-Substituted Chlorins
Authors of publication	Olga Mass; Marcin Ptaszek; Masahiko Taniguchi; James R. Diers; Hooi Ling Kee; David F. Bocian; Dewey Holten; Jonathan S. Lindsey
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5276 - 5289
a	8.4774 ± 0.0004 Å
b	9.5633 ± 0.0004 Å
c	17.0559 ± 0.0007 Å
α	82.9163 ± 0.0019°
β	76.5219 ± 0.0018°
γ	87.362 ± 0.0019°
Cell volume	1334.19 ± 0.1 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.9
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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