Crystallography Open Database

Information card for entry 7230083

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Coordinates	7230083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 Br N2 O
Calculated formula	C32 H23 Br N2 O
Title of publication	Cocrystallization in vitamin B9 gels to construct stoichiometry-controlled isostructural materials
Authors of publication	Bao, Junjie; Zhang, Zaiyong; Yan, Zhicheng; Wang, Jian-Rong; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	12
Pages of publication	1644
a	13.0192 ± 0.0002 Å
b	14.6232 ± 0.0003 Å
c	14.2369 ± 0.0002 Å
α	90°
β	115.288 ± 0.001°
γ	90°
Cell volume	2450.72 ± 0.07 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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