Crystallography Open Database

Information card for entry 7057612

Preview

Coordinates	7057612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H79 F2 N5 O11
Calculated formula	C77 H79 F2 N5 O11
Title of publication	Structural and computational insights into the enhanced solubility of dipfluzine by complexation: salt and salt-cocrystal
Authors of publication	Guo, Wei; Du, Shuang; Lin, Yulong; Lu, Bo; Yang, Caiqin; Wang, Jing; Zeng, Yanli
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	15068
a	26.15 ± 0.009 Å
b	10.936 ± 0.003 Å
c	11.963 ± 0.003 Å
α	90°
β	97.49 ± 0.008°
γ	90°
Cell volume	3391.9 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1396
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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