Crystallography Open Database

Information card for entry 4002996

Preview

Coordinates	4002996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 F2 I4 N2 Pb
Calculated formula	C14 H18 F2 I4 N2 Pb
Title of publication	Structures of (4-Y-C6H4CH2NH3)2PbI4 {Y = H, F, Cl, Br, I}: Tuning of Hybrid Organic Inorganic Perovskite Structures from Ruddlesden‒Popper to Dion‒Jacobson Limits
Authors of publication	Tremblay, Marie-Hélène; Bacsa, John; Zhao, Boqin; Pulvirenti, Federico; Barlow, Stephen; Marder, Seth R.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	16
Pages of publication	6145
a	8.69555 ± 0.00015 Å
b	9.24417 ± 0.00016 Å
c	27.5255 ± 0.0006 Å
α	90°
β	97.6029 ± 0.0019°
γ	90°
Cell volume	2193.13 ± 0.07 Å³
Cell temperature	106 ± 6 K
Ambient diffraction temperature	106 ± 6 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
220420 (current)	2019-10-29	cif/ Adding structures of 4002996 via cif-deposit CGI script.	4002996.cif