Crystallography Open Database

Information card for entry 4349339

Preview

Coordinates	4349339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H104 Mg2 N10
Calculated formula	C80 H104 Mg2 N10
SMILES	[Mg]1234[n]5c6=C(c7n3c(C=c3[n]2c(C=c2n1c(=Cc5c(c6CC)CC)c(c2CC)CC)c(c3CC)CC)c(c7CC)CC)CCC1=c2[n]3[Mg]56(n7c(=Cc3c(c2CC)CC)c(c(c7=Cc2[n]5c(=Cc3n6c1c(c3CC)CC)c(c2CC)CC)CC)CC)[NH2][C@@H]1[C@@H]([NH2]4)CCCC1.[Mg]1234[n]5c6=C(c7n3c(C=c3[n]2c(C=c2n1c(=Cc5c(c6CC)CC)c(c2CC)CC)c(c3CC)CC)c(c7CC)CC)CCC1=c2[n]3[Mg]56(n7c(=Cc3c(c2CC)CC)c(c(c7=Cc2[n]5c(=Cc3n6c1c(c3CC)CC)c(c2CC)CC)CC)CC)[NH2][C@H]1[C@H]([NH2]4)CCCC1
Title of publication	Induction and Rationalization of Supramolecular Chirality in the Tweezer-Diamine Complexes: Insights from Experimental and DFT Studies.
Authors of publication	Dhamija, Avinash; Ikbal, Sk Asif; Rath, Sankar Prasad
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	24
Pages of publication	13014 - 13026
a	24.472 ± 0.004 Å
b	14.682 ± 0.002 Å
c	39.942 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	14351 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2108
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
233871 (current)	2019-11-23	cif/ Adding structures of 4349339 via cif-deposit CGI script.	4349339.cif