Crystallography Open Database

Information card for entry 4003070

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Coordinates	4003070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Br4 Cd N2
Calculated formula	C20 H32 Br4 Cd N2
SMILES	[Cd](Br)(Br)([Br-])[Br-].[N+](C)(C)(C)Cc1ccccc1.[N+](C)(C)(C)Cc1ccccc1
Title of publication	Flexible Composite Energy Harvesters from Ferroelectric A2MX4-Type Hybrid Halogenometallates
Authors of publication	Deswal, Swati; Singh, Sachin Kumar; Rambabu, P.; Kulkarni, Priyangi; Vaitheeswaran, G.; Praveenkumar, B.; Ogale, Satishchandra; Boomishankar, Ramamoorthy
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	12
Pages of publication	4545
a	9.554 ± 0.004 Å
b	9.071 ± 0.004 Å
c	15.206 ± 0.006 Å
α	90°
β	94.369 ± 0.013°
γ	90°
Cell volume	1314 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220489 (current)	2019-10-29	cif/ Adding structures of 4003070 via cif-deposit CGI script.	4003070.cif