Crystallography Open Database

Information card for entry 7116315

Preview

Coordinates	7116315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H116 Cl3 N11 Zn2
Calculated formula	C89 H116 Cl3 N11 Zn2
SMILES	[Zn]1234n5c6=C(c7[n]3c(=Cc3n2c(C=c2[n]1c(C=c5c(c6CC)CC)c(c2CC)CC)c(c3CC)CC)c(c7CC)CC)Cc1[nH]c(c(c1CC)CC)CC1=c2n3[Zn]56([n]7c(C=c3c(c2CC)CC)c(c(c7=Cc2n5c(c(c2CC)CC)C=c2[n]6c1c(c2CC)CC)CC)CC)[NH2][C@H]1CCCC[C@@H]1[NH2]4.C(Cl)(Cl)Cl
Title of publication	Step-wise induction, amplification and inversion of molecular chirality through the coordination of chiral diamines with Zn(II) bisporphyrin
Authors of publication	Sk Asif Ikbal; Sanfaori Brahma; Sankar Prasad Rath
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	895
a	13.469 ± 0.005 Å
b	16.818 ± 0.005 Å
c	19.323 ± 0.005 Å
α	105.183 ± 0.005°
β	100.695 ± 0.005°
γ	100.481 ± 0.005°
Cell volume	4026 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180277 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116315.cif
129540	2015-01-12	cif/ Adding structures of 7116315, 7116316 via cif-deposit CGI script.	7116315.cif