Crystallography Open Database

Information card for entry 7056455

Preview

Coordinates	7056455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H64.5 N7.5
Calculated formula	C56 H63 N7
SMILES	N1=Cc2cc3cc(c2)C=NC(C)(C)c2cc(ccc2)C(N=Cc2cc(cc(c2)C=NC(c2cccc(C1(C)C)c2)(C)C)C=NC(c1cccc(C(N=C3)(C)C)c1)(C)C)(C)C.CC#N
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	16.593 ± 0.002 Å
b	17.657 ± 0.002 Å
c	17.872 ± 0.003 Å
α	102.17 ± 0.005°
β	92.478 ± 0.007°
γ	98.25 ± 0.004°
Cell volume	5050.9 ± 1.2 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	0.0519
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
202518 (current)	2017-11-02	cif/7 Fixing some Z values and formulae	7056455.cif
198882	2017-07-21	cif/ Adding structures of 7056451, 7056452, 7056453, 7056454, 7056455 via cif-deposit CGI script.	7056455.cif