Crystallography Open Database

Information card for entry 4003047

Preview

Coordinates	4003047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H19 I3 N2 O Pb
Calculated formula	C7 H19 I3 N2 O Pb
Title of publication	Controlling Solvate Intermediate Growth for Phase-Pure Organic Lead Iodide Ruddlesden‒Popper (C4H9NH3)2(CH3NH3)n−1PbnI3n+1 Perovskite Thin Films
Authors of publication	Dahlman, Clayton J.; DeCrescent, Ryan A.; Venkatesan, Naveen R.; Kennard, Rhys M.; Wu, Guang; Everest, Michael A.; Schuller, Jon A.; Chabinyc, Michael L.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	15
Pages of publication	5832
a	4.618 ± 0.006 Å
b	12.47 ± 0.017 Å
c	15.1 ± 0.02 Å
α	89.59 ± 0.02°
β	82.08 ± 0.02°
γ	83.28 ± 0.02°
Cell volume	855 ± 2 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 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	0.1146
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
220466 (current)	2019-10-29	cif/ Adding structures of 4003047 via cif-deposit CGI script.	4003047.cif