Crystallography Open Database

Information card for entry 1543938

Preview

Coordinates	1543938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 F3 N6 O2 S
Calculated formula	C32 H27 F3 N6 O2 S
SMILES	S(=O)(=O)(N1CC2=NN(c3ccccc3)/C(=N/N=C/C(F)(F)F)N2[C@@H]([C@H]1c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Electrophilic Reaction of 2,2,2-Trifluorodiazoethane with the in Situ Generated N-Heterocyclic Carbenes: Access to N-Aminoguanidines.
Authors of publication	Guo, Ran; Zheng, Yan; Ma, Jun-An
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4170 - 4173
a	9.6443 ± 0.0014 Å
b	11.0756 ± 0.0015 Å
c	28.466 ± 0.004 Å
α	90°
β	94.032 ± 0.002°
γ	90°
Cell volume	3033.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543938.cif
187980	2016-11-06	cif/ Updating files of 1543936, 1543937, 1543938 Original log message: Adding full bibliography for 1543936--1543938.cif.	1543938.cif
185901	2016-08-20	cif/ Adding structures of 1543938 via cif-deposit CGI script.	1543938.cif