Crystallography Open Database

Information card for entry 1507466

Preview

Coordinates	1507466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H38 N2
Calculated formula	C29 H38 N2
SMILES	N#N=C(c1ccccc1)c1c2c(cc3c1C(C)(C)CCC3(C)C)C(C)(CCC2(C)C)C
Title of publication	Generation, Direct Observation, and Kinetics of Triplet 9-(1,1,4,4,5,5,8,8- Octamethyl-1,2,3,4,5,6,7,8-octahydro- anthryl)phenylcarbene
Authors of publication	Iikubo, Takashi; Hirai, Katsuyuki; Tomioka, Hideo
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	13
Pages of publication	2261
a	12.237 ± 0.0008 Å
b	9.6067 ± 0.0005 Å
c	20.3737 ± 0.0009 Å
α	90°
β	93.534 ± 0.003°
γ	90°
Cell volume	2390.5 ± 0.2 Å³
Cell temperature	123.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507466.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507466.cif
53987	2012-04-20	cif/ Adding structures of 1507466 via cif-deposit CGI script.	1507466.cif