Crystallography Open Database

Information card for entry 7055013

Preview

Coordinates	7055013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 N6
Calculated formula	C38 H46 N6
SMILES	C(=N\c1c(C)cccc1C)(/N1CCN(C(=N\c2c(C)cccc2C)\Nc2c(C)cccc2C)CC1)Nc1c(C)cccc1C
Title of publication	Catalyst free C‒N bond formation by the reaction of amines with diimides: Bulky guanidines
Authors of publication	Baishya, Ashim; Peddarao, Thota; Barman, Milan Kumar; Nembenna, Sharanappa
Journal of publication	New J. Chem.
Year of publication	2015
a	18.0078 ± 0.0007 Å
b	13.9272 ± 0.0007 Å
c	15.5355 ± 0.0007 Å
α	90°
β	113.869 ± 0.004°
γ	90°
Cell volume	3563 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7055013.cif
152506	2015-07-24	cif/ Adding structures of 7055012, 7055013, 7055014 via cif-deposit CGI script.	7055013.cif