Crystallography Open Database

Information card for entry 4002955

Preview

Coordinates	4002955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O4
Calculated formula	C12 H11 N O4
Title of publication	Molecular Orientation Change in Naphthalene Diimide Thin Films Induced by Removal of Thermally Cleavable Substituents
Authors of publication	Nakamura, Tomoya; Shioya, Nobutaka; Shimoaka, Takafumi; Nishikubo, Ryosuke; Hasegawa, Takeshi; Saeki, Akinori; Murata, Yasujiro; Murdey, Richard; Wakamiya, Atsushi
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	5
Pages of publication	1729
a	15.214 ± 0.004 Å
b	6.5316 ± 0.0018 Å
c	11.33 ± 0.003 Å
α	90°
β	96.646 ± 0.004°
γ	90°
Cell volume	1118.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
220379 (current)	2019-10-29	cif/ Adding structures of 4002955 via cif-deposit CGI script.	4002955.cif