Crystallography Open Database

Information card for entry 4001299

Preview

Coordinates	4001299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 Br2 I4 N2 Pb
Calculated formula	C4 H14 Br2 I4 N2 Pb
Title of publication	Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface
Authors of publication	Sourisseau, Sebastien; Louvain, Nicolas; Bi, Wenhua; Mercier, Nicolas; Rondeau, David; Boucher, Florent; Buzaré, Jean-Yves; Legein, Christophe
Journal of publication	Chemistry of Materials
Year of publication	2007
Journal volume	19
Journal issue	3
Pages of publication	600
a	6.4824 ± 0.0003 Å
b	12.9046 ± 0.0008 Å
c	21.1409 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1768.5 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P b n m
Hall space group symbol	-P 2c 2ab
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001299.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001299.cif
45168	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4001299 via cif-deposit CGI script.	4001299.cif