Crystallography Open Database

Information card for entry 7230082

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Structure parameters

Formula	C32 H23 Cl N2 O
Calculated formula	C32 H23 Cl 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	12.8719 ± 0.0004 Å
b	14.5519 ± 0.0004 Å
c	14.2914 ± 0.0004 Å
α	90°
β	115.4 ± 0.001°
γ	90°
Cell volume	2418.17 ± 0.12 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	0.0474
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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