Crystallography Open Database

Information card for entry 7712524

Preview

Coordinates	7712524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H7 I3 N2 Pb S
Calculated formula	C3 H7 I3 N2 Pb S
Title of publication	Effect of Pd(II) uptake on high-temperature phase transitions in a hybrid organic-inorganic perovskite semiconductor.
Authors of publication	Xu, Yan; Xu, Ke; He, Lei; Mu, Jie; Yin, Ti-Jian; Men, Jin-Tao; Ye, Qiong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	12
Pages of publication	3815 - 3820
a	15.0602 ± 0.0007 Å
b	8.3101 ± 0.0003 Å
c	19.5118 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2441.94 ± 0.18 Å³
Cell temperature	299.99 ± 0.1 K
Ambient diffraction temperature	300.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
283330 (current)	2023-05-05	cif/ Updating files of 7712524, 7712525, 7712526 Original log message: Adding full bibliography for 7712524--7712526.cif.	7712524.cif
281299	2023-03-04	cif/ Adding structures of 7712524, 7712525, 7712526 via cif-deposit CGI script.	7712524.cif