Crystallography Open Database

Information card for entry 2108128

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Structure parameters

Formula	C12 H29 Br2 Ca O15
Calculated formula	C12 H29 Br2 Ca O15
Title of publication	Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study
Authors of publication	Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	737 - 743
a	16.1449 ± 0.0007 Å
b	7.8881 ± 0.0003 Å
c	11.4702 ± 0.0005 Å
α	90°
β	128.842 ± 0.004°
γ	90°
Cell volume	1137.75 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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