Crystallography Open Database

Information card for entry 4003547

Preview

Coordinates	4003547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Bi2 Cl10 F4 N4
Calculated formula	C32 H44 Bi2 Cl10 F4 N4
Title of publication	Band Gap-Tunable, Chiral Hybrid Metal Halides Displaying Second-Harmonic Generation
Authors of publication	Dehnhardt, Natalie; Axt, Marleen; Zimmermann, Jonas; Yang, Meng; Mette, Gerson; Heine, Johanna
Journal of publication	Chemistry of Materials
Year of publication	2020
a	11.7357 ± 0.0005 Å
b	13.9008 ± 0.0006 Å
c	13.9806 ± 0.0006 Å
α	90°
β	95.5476 ± 0.0014°
γ	90°
Cell volume	2270.05 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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