Crystallography Open Database

Information card for entry 4003069

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Coordinates	4003069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Br4 Cd N2
Calculated formula	C22 H36 Br4 Cd N2
SMILES	[Cd](Br)(Br)([Br-])[Br-].[N+](CC)(C)(C)Cc1ccccc1.[N+](CC)(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	9.675 ± 0.002 Å
b	9.911 ± 0.002 Å
c	16.382 ± 0.004 Å
α	94.071 ± 0.006°
β	104.294 ± 0.006°
γ	115.155 ± 0.005°
Cell volume	1349.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
220488 (current)	2019-10-29	cif/ Adding structures of 4003069 via cif-deposit CGI script.	4003069.cif