Crystallography Open Database

Information card for entry 4002977

Preview

Coordinates	4002977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H24 Bi2 I10 N4 O2
Calculated formula	C6 H24 Bi2 I10 N4 O2
SMILES	C(CC[NH3+])[NH3+].[I]1[Bi]([I][Bi]1(I)(I)(I)I)(I)(I)(I)I.O.C(CC[NH3+])[NH3+].O
Title of publication	Zero-Dimensional Lead-Free Hybrid Perovskite-like Material with a Quantum-Well Structure
Authors of publication	Pious, Johnpaul K.; Katre, Ankita; Muthu, Chinnadurai; Chakraborty, Sudip; Krishna, Swathi; Nair, Vijayakumar C.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	6
Pages of publication	1941
a	14.7769 ± 0.0007 Å
b	14.7769 ± 0.0007 Å
c	13.6748 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	2585.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
220401 (current)	2019-10-29	cif/ Adding structures of 4002977 via cif-deposit CGI script.	4002977.cif