Crystallography Open Database

Information card for entry 7246762

Preview

Coordinates	7246762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2
Calculated formula	C17 H16 N2
SMILES	C(#N)c1ccc(cc1)N1c2ccccc2C(C)(C)C1
Title of publication	Dipole-moment-induced supramolecular assembly of a donor-acceptor-type molecule on a metal surface and in a crystal.
Authors of publication	Nakanishi, W.; Matsushita, Y.; Takeuchi, M.; Sagisaka, K.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	19
Pages of publication	13702 - 13707
a	10.2581 ± 0.0009 Å
b	10.4004 ± 0.0009 Å
c	26.808 ± 0.002 Å
α	79.118 ± 0.002°
β	80.982 ± 0.002°
γ	89.642 ± 0.002°
Cell volume	2773.1 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1567
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
284338 (current)	2023-06-05	cif/ Updating files of 7246762 Original log message: Adding full bibliography for 7246762.cif.	7246762.cif
283638	2023-05-10	cif/ Adding structures of 7246762 via cif-deposit CGI script.	7246762.cif