Crystallography Open Database

Information card for entry 4002821

Preview

Coordinates	4002821.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BiI5
Formula	C16 H40 Bi2 I10 N4 O0
Calculated formula	C16 H40 Bi2 I10 N4
SMILES	[Bi](I)(I)([I][Bi](I)(I)(I)(I)I)(I)I.[N+]1(CC[N+](C)(CC1)C)(C)C.[N+]1(CC[N+](C)(CC1)C)(C)C
Title of publication	Structure Tunable Organic‒Inorganic Bismuth Halides for an Enhanced Two-Dimensional Lead-Free Light-Harvesting Material
Authors of publication	Li, Mu-Qing; Hu, Yue-Qiao; Bi, Le-Yu; Zhang, Hao-Lan; Wang, Yanyan; Zheng, Yan-Zhen
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	13
Pages of publication	5463
a	9.4725 ± 0.0005 Å
b	9.9447 ± 0.0005 Å
c	21.4361 ± 0.0011 Å
α	91.872 ± 0.001°
β	92.148 ± 0.001°
γ	95.903 ± 0.001°
Cell volume	2005.83 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0207
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0417
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
200653 (current)	2017-09-12	cif/ Updating files of 4002821, 4002822, 4002823, 4002824 Original log message: Adding full bibliography for 4002821--4002824.cif.	4002821.cif
198204	2017-06-29	cif/ Adding structures of 4002821, 4002822, 4002823, 4002824 via cif-deposit CGI script.	4002821.cif