Crystallography Open Database

Information card for entry 4349277

Preview

Coordinates	4349277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H52 Cl9 D3 O18 Ru8 S
Calculated formula	C87 H52 Cl9 D3 O18 Ru8 S
SMILES	[Ru]1234567([Ru]89%10([Ru]%11%121([Ru]28(C#[O])(C#[O])C#[O])([cH]1[c]24[c]5([c]46[cH]7[c]32[C@H](c2sc([C@H]([c]35[Ru]678%13%14%15([Ru]%16%17%18([Ru]%19%206([Ru]7%16(C#[O])(C#[O])C#[O])([cH]6[c]%13([c]3%14[cH]%17[cH]%18[cH]%20[cH]%196)[c@]8([C@H](c3c6c(c([C@H]4c4ccc(cc4)C)c3)ccccc6)c3ccc(cc3)C)[cH]5%15)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])c3ccc(cc3)C)cc2)c2ccc(cc2)C)[cH]9[cH]%10[cH]%12[cH]%111)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].ClC(Cl)(Cl)[2H].ClC(Cl)(Cl)[2H].ClC(Cl)(Cl)[2H]
Title of publication	Coordination-Induced Molecular Tweezing: Ruthenium Clusters Docked at Azuliporphyrinogens.
Authors of publication	Białek, Michał J; Sprutta, Natasza; Latos-Grażyński, Lechosław
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	22
Pages of publication	12061 - 12073
a	17.93 ± 0.004 Å
b	22.426 ± 0.005 Å
c	28.007 ± 0.008 Å
α	90°
β	100.54 ± 0.03°
γ	90°
Cell volume	11072 ± 5 Å³
Cell temperature	79.9 ± 0.5 K
Ambient diffraction temperature	79.9 ± 0.5 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1982
Weighted residual factors for all reflections included in the refinement	0.2337
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
233801 (current)	2019-11-23	cif/ Adding structures of 4349272, 4349273, 4349274, 4349275, 4349276, 4349277 via cif-deposit CGI script.	4349277.cif