Crystallography Open Database

Information card for entry 7115053

Preview

Coordinates	7115053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H73.5 Cl4.5 N4 O8 Zn
Calculated formula	C61.5 H73.5 Cl4.5 N4 O8 Zn
SMILES	[Zn]123[n]4c5=C6c7n3c(C(=c3[n]2c(C2=c8n1c(=C(c4cc5)[C@@H]1C(C)(C)[C@@H]1C(=O)OCCCCCCCCOC(=O)[C@@H]1[C@H]2C1(C)C)cc8)cc3)[C@@H]1C(C)(C)[C@@H]1C(=O)OCCCCCCCCOC(=O)[C@@H]1[C@H]6C1(C)C)cc7.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Nickel porphyrin nanotweezers
Authors of publication	Gazeau, Stéphanie; Pécaut, Jacques; Marchon, Jean-Claude
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1644
a	14.1554 ± 0.0017 Å
b	14.795 ± 0.003 Å
c	16.406 ± 0.003 Å
α	84.311 ± 0.014°
β	77.063 ± 0.01°
γ	65.296 ± 0.01°
Cell volume	3042.1 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7115053.cif
118506	2014-06-30	cif/ Adding structures of 7115052, 7115053 via cif-deposit CGI script.	7115053.cif