Crystallography Open Database

Information card for entry 7247882

Preview

Coordinates	7247882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H3.5 Cl0.5 N6.5 O18
Calculated formula	C8.287 H34.8937 Cl0.77075 N0.5222 O20.2549
Title of publication	Guest size effects on a robust structure of semiclathrate hydrates and their thermophysical properties.
Authors of publication	Muromachi, Sanehiro; Takeya, Satoshi
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	4
Pages of publication	3315 - 3321
a	23.43538 ± 0.00016 Å
b	23.43538 ± 0.00016 Å
c	12.3915 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	6805.62 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2222
Weighted residual factors for all reflections included in the refinement	0.2305
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289640 (current)	2024-02-04	cif/ Updating files of 7247882 Original log message: Adding full bibliography for 7247882.cif.	7247882.cif
288406	2023-12-19	cif/ Adding structures of 7247882 via cif-deposit CGI script.	7247882.cif