Crystallography Open Database

Information card for entry 1572231

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Coordinates	1572231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H2 O
Calculated formula	H1.99998 O1.00002
Title of publication	Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.
Authors of publication	Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	5
a	4.3815 ± 0.0013 Å
b	4.3815 ± 0.0013 Å
c	7.183 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	119.42 ± 0.08 Å³
Cell temperature	81.15 K
Ambient diffraction temperature	81.15 K
Number of distinct elements	2
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.3363
Weighted residual factors for all reflections included in the refinement	0.3491
Goodness-of-fit parameter for all reflections included in the refinement	1.3836
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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