Crystallography Open Database

Information card for entry 4333824

Preview

Coordinates	4333824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 N3
Calculated formula	C25 H29 N3
SMILES	N(=C(Nc1c(ccc(c1)C)C)Nc1c(ccc(c1)C)C)c1c(ccc(c1)C)C
Title of publication	Dual Role of Acetate as a Nucleophile and as an Internal Base in Cycloplatination Reaction of sym-N,N',N"-Triarylguanidines
Authors of publication	Palani Elumalai; Natesan Thirupathi; Munirathinam Nethaji
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1883 - 1894
a	8.391 ± 0.005 Å
b	11.547 ± 0.004 Å
c	12.017 ± 0.005 Å
α	80.974 ± 0.005°
β	77.125 ± 0.004°
γ	80.902 ± 0.005°
Cell volume	1111.8 ± 0.9 Å³
Cell temperature	298 ± 3 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333824.cif
99632	2014-02-03	cif/ Adding structures of 4333824 via cif-deposit CGI script.	4333824.cif