Crystallography Open Database

Information card for entry 7246270

Preview

Coordinates	7246270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H38 B F4 N O7
Calculated formula	C19 H38 B F4 N O7
Title of publication	Revealing the order–disorder type phase transition mechanism in two new supramolecular clathrates
Authors of publication	Wei, Wen-Juan; Gao, Hong-Qiang; Fang, Ming; Tang, Yun-Zhi; Wei, Yen
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	9
Pages of publication	1333 - 1338
a	17.287 ± 0.0006 Å
b	15.6308 ± 0.0005 Å
c	17.7593 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4798.7 ± 0.3 Å³
Cell temperature	300.8 ± 0.1 K
Ambient diffraction temperature	300.8 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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