Crystallography Open Database

Information card for entry 1544556

Preview

Coordinates	1544556.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(tert-Butyldimethylsilyl)-3-(dimethylamino)-8-nitro-10-(trimethylsilyl)dibenzo[a,e]pentalene
Formula	C27 H36 N2 O2 Si2
Calculated formula	C27 H36 N2 O2 Si2
SMILES	[Si](C1=C2C(=C([Si](C)(C)C)c3c2cc(cc3)N(C)C)c2cc(ccc12)N(=O)=O)(C)(C(C)(C)C)C
Title of publication	Selective synthesis of unsymmetric dibenzo[a,e]pentalenes by a rhodium-catalysed stitching reaction.
Authors of publication	Takahashi, Keisuke; Ito, Shingo; Shintani, Ryo; Nozaki, Kyoko
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	101 - 107
a	7.221 ± 0.003 Å
b	11.79 ± 0.005 Å
c	16.389 ± 0.009 Å
α	110.915 ± 0.01°
β	93.663 ± 0.016°
γ	94.99 ± 0.02°
Cell volume	1291.6 ± 1.1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1298
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196310 (current)	2017-05-06	cif/ Updating files of 1544554, 1544555, 1544556 Original log message: Adding full bibliography for 1544554--1544556.cif.	1544556.cif
191537	2017-02-04	cif/ Updating files of 1544554, 1544555, 1544556 Original log message: Adding full bibliography for 1544554--1544556.cif.	1544556.cif
188437	2016-11-15	cif/ Adding structures of 1544554, 1544555, 1544556 via cif-deposit CGI script.	1544556.cif