Crystallography Open Database

Information card for entry 2107955

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Structure parameters

Formula	C0.925 H5.55 I2.982 N0.925 O0.088 Pb
Calculated formula	C0.924 H5.544 I2.98 N0.924 O0.088 Pb
Title of publication	CH~3~NH~3~PbI~3~: precise structural consequences of water absorption at ambient conditions
Authors of publication	Arakcheeva, Alla; Chernyshov, Dmitry; Spina, Massimo; Forró, László; Horváth, Endre
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	716 - 722
a	8.8829 ± 0.0003 Å
b	8.8829 ± 0.0003 Å
c	12.7008 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1002.17 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.52
Diffraction radiation wavelength	0.68362 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
186964 (current)	2016-10-05	cif/ Updating files of 2107954, 2107955 Original log message: Adding full bibliography for 2107954--2107955.cif.	2107955.cif 2107955.hkl
186602	2016-09-17	cif/ hkl/ Adding structures of 2107954, 2107955 via cif-deposit CGI script.	2107955.cif 2107955.hkl