Crystallography Open Database

Information card for entry 7039356

Preview

Coordinates	7039356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.5 H31 Cl N4
Calculated formula	C42 H30 N4
SMILES	C(c1cccc(C#Cc2ccccc2)n1)N(Cc1cccc(C#Cc2ccccc2)n1)Cc1cccc(C#Cc2ccccc2)n1
Title of publication	Synthesis and structural analyses of phenylethynyl-substituted tris(2-pyridylmethyl)amines and their copper(ii) complexes.
Authors of publication	Lim, Jaebum; Lynch, Vincent M.; Edupuganti, Ramakrishna; Ellington, Andrew; Anslyn, Eric V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	26
Pages of publication	10585 - 10598
a	37.576 ± 0.003 Å
b	6.0193 ± 0.0004 Å
c	30.017 ± 0.002 Å
α	90°
β	106.952 ± 0.002°
γ	90°
Cell volume	6494.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1137
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2212
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
185335 (current)	2016-08-07	cif/ Updating files of 7039356, 7039357, 7039358, 7039359, 7039360, 7039361 Original log message: Adding full bibliography for 7039356--7039361.cif.	7039356.cif
183196	2016-06-01	cif/ Adding structures of 7039356, 7039357, 7039358, 7039359, 7039360, 7039361 via cif-deposit CGI script.	7039356.cif