Crystallography Open Database

Information card for entry 4130458

Preview

Coordinates	4130458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 N2
Calculated formula	C30 H44 N2
SMILES	c1(N(CC(C)C)CC(C)C)c2ccccc2c(c2ccccc12)N(CC(C)C)CC(C)C
Title of publication	Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores.
Authors of publication	Sasaki, Shunsuke; Suzuki, Satoshi; Sameera, W. M. C.; Igawa, Kazunobu; Morokuma, Keiji; Konishi, Gen-Ichi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	26
Pages of publication	8194 - 8206
a	8.0747 ± 0.0006 Å
b	16.5382 ± 0.0011 Å
c	10.1107 ± 0.0007 Å
α	90°
β	102.931 ± 0.007°
γ	90°
Cell volume	1315.95 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
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	0.0688
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240882 (current)	2019-11-25	cif/ Adding structures of 4130458 via cif-deposit CGI script.	4130458.cif