Crystallography Open Database

Information card for entry 1547511

Preview

Coordinates	1547511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H41 F3 N3 O3 S
Calculated formula	C23 H41 F3 N3 O3 S
SMILES	[N+]1(C(CC(C=1[C]1N(C(=C(N1C(C)C)C)C)C(C)C)(C)C)(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications.
Authors of publication	Mandal, Debdeep; Dolai, Ramapada; Chrysochos, Nicolas; Kalita, Pankaj; Kumar, Ravi; Dhara, Debabrata; Maiti, Avijit; Narayanan, Ramakirushnan Suriya; Rajaraman, Gopalan; Schulzke, Carola; Chandrasekhar, Vadapalli; Jana, Anukul
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5605 - 5608
a	17.684 ± 0.004 Å
b	17.465 ± 0.004 Å
c	33.978 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	10494 ± 4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1783
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.2621
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
202831 (current)	2017-11-07	cif/ Updating files of 1547507, 1547508, 1547509, 1547510, 1547511, 1547512, 1547513 Original log message: Adding full bibliography for 1547507--1547513.cif.	1547511.cif
201565	2017-10-03	cif/ Adding structures of 1547507, 1547508, 1547509, 1547510, 1547511, 1547512, 1547513 via cif-deposit CGI script.	1547511.cif