Crystallography Open Database

Information card for entry 7231008

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Coordinates	7231008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Ca I2 N2 O6
Calculated formula	C6 H18 Ca I2 N2 O6
Title of publication	New sarcosine‒metal halide complexes related to ferroelectric TSCC
Authors of publication	Clulow, Rebecca; Lightfoot, Philip
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	28
Pages of publication	4012
a	5.0003 ± 0.0005 Å
b	5.9936 ± 0.0006 Å
c	13.845 ± 0.0015 Å
α	95.502 ± 0.019°
β	91.031 ± 0.019°
γ	91.228 ± 0.017°
Cell volume	412.84 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	0.64
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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