Crystallography Open Database

Information card for entry 7710970

Preview

Coordinates	7710970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H114 Cl3 N10 O Zn2
Calculated formula	C87 H113 N10 O 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(OCC([NH2]4)C(C)C)[n]4c(C=c3c(c2CC)CC)c(c(c4=Cc2n5c(c(c2CC)CC)C=c2[n]6c1c(c2CC)CC)CC)CC
Title of publication	Induction and Rationalization of Supramolecular Chirality in Highly-Flexible Zn(II)porphyrin Dimer: Structural, Spectroscopic and Theoretical Investigations
Authors of publication	Chandel, Dolly; Pal, Chandrani; Saha, Bapan; Ikbal, Sk Asif; Rath, Sankar Prasad
Journal of publication	Dalton Transactions
Year of publication	2022
a	14.3576 ± 0.0014 Å
b	15.2387 ± 0.0015 Å
c	20.936 ± 0.002 Å
α	82.666 ± 0.002°
β	75.427 ± 0.002°
γ	65.717 ± 0.002°
Cell volume	4039.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1624
Residual factor for significantly intense reflections	0.1182
Weighted residual factors for significantly intense reflections	0.2339
Weighted residual factors for all reflections included in the refinement	0.2525
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
277249 (current)	2022-08-16	cif/ Adding structures of 7710969, 7710970, 7710971, 7710972 via cif-deposit CGI script.	7710970.cif