Crystallography Open Database

Information card for entry 7056454

Preview

Coordinates	7056454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H84 N6
Calculated formula	C90 H84 N6
SMILES	c12cc3cc(c1)C=Nc1ccc(cc1)C(C)(C)c1cccc(c1)C(C)(C)c1ccc(cc1)N=Cc1cc(cc(C=Nc4ccc(C(c5cccc(C(c6ccc(cc6)N=C2)(C)C)c5)(C)C)cc4)c1)C=Nc1ccc(cc1)C(C)(C)c1cccc(c1)C(C)(C)c1ccc(cc1)N=C3
Title of publication	Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles and Cages
Authors of publication	Madhu, Suresh; Rashmi, E.; Gonnade, Rajesh G.; Sanjayan, G. J.
Journal of publication	New J. Chem.
Year of publication	2017
a	9.966 ± 0.0005 Å
b	20.4442 ± 0.0012 Å
c	21.3571 ± 0.0012 Å
α	109.652 ± 0.003°
β	100.622 ± 0.003°
γ	98.052 ± 0.003°
Cell volume	3930.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.111
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2142
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198882 (current)	2017-07-21	cif/ Adding structures of 7056451, 7056452, 7056453, 7056454, 7056455 via cif-deposit CGI script.	7056454.cif