Crystallography Open Database

Information card for entry 4002994

Preview

Coordinates	4002994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Cl2 I4 N2 Pb
Calculated formula	C14 H18 Cl2 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	8.63101 ± 0.00011 Å
b	8.95452 ± 0.0001 Å
c	15.8648 ± 0.0002 Å
α	90°
β	95.9401 ± 0.0013°
γ	90°
Cell volume	1219.55 ± 0.03 Å³
Cell temperature	225 ± 0.1 K
Ambient diffraction temperature	225 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
220418 (current)	2019-10-29	cif/ Adding structures of 4002994 via cif-deposit CGI script.	4002994.cif