Crystallography Open Database

Information card for entry 2311763

Preview

Coordinates	2311763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H10 B F4 N O
Calculated formula	C4 H10 B F4 N O
Title of publication	Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.
Authors of publication	Noohinejad, Leila; van Smaalen, Sander; Petříček, Václav; Schönleber, Andreas
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	836 - 843
a	8.131 ± 0.00012 Å
b	9.40719 ± 0.00022 Å
c	9.58445 ± 0.00029 Å
α	90°
β	90°
γ	90°
Cell volume	733.11 ± 0.03 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n a m
Hall space group symbol	-P 2c 2n
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for significantly intense reflections	3.14
Goodness-of-fit parameter for all reflections included in the refinement	2.44
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246101 (current)	2019-12-26	cif/ Adding structures of 2311762, 2311763 via cif-deposit CGI script.	2311763.cif