Crystallography Open Database

Information card for entry 1504356

Preview

Coordinates	1504356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2
Calculated formula	C15 H22 N2
SMILES	N(c1cc(ccc1)C#N)(C(C)(C)C)C(C)(C)C
Title of publication	Ultrafast intramolecular charge transfer with strongly twisted aminobenzonitriles: 4-(di-tert-butylamino)benzonitrile and 3-(di-tert-butylamino)benzonitrile.
Authors of publication	Druzhinin, Sergey I.; Dubbaka, Srinivas Reddy; Knochel, Paul; Kovalenko, Sergey A.; Mayer, Peter; Senyushkina, Tamara; Zachariasse, Klaas A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	13
Pages of publication	2749 - 2761
a	7.815 ± 0.0002 Å
b	22.2685 ± 0.0006 Å
c	8.2607 ± 0.0002 Å
α	90°
β	102.73 ± 0.0015°
γ	90°
Cell volume	1402.26 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504356.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504356.cif
41980	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504356 via cif-deposit CGI script.	1504356.cif