Crystallography Open Database

Information card for entry 7241751

Preview

Coordinates	7241751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H14 Ca2 O9
Calculated formula	C8 H14 Ca2 O9
Title of publication	The elusive crystals of calcium acetate hemihydrate: chiral rods linked by parallel hydrophilic strips
Authors of publication	Abrahams, Brendan F.; Commons, Christopher J.; Hudson, Timothy A.; Sanchez Arlt, Robin W.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	3
Pages of publication	707 - 713
a	33.1757 ± 0.0004 Å
b	33.1757 ± 0.0004 Å
c	10.5521 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	11613.9 ± 0.3 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	4
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation probe	x-ray
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
261630 (current)	2021-02-05	cif/ Updating files of 7241751 Original log message: Adding full bibliography for 7241751.cif.	7241751.cif
259737	2020-12-10	cif/ Adding structures of 7241751 via cif-deposit CGI script.	7241751.cif