Crystallography Open Database

Information card for entry 1519567

1519566 << 1519567 >> 1519568

Preview

Coordinates	1519567.cif

Structure parameters

Formula	C77 H58 Cl2 Mn4 N18 O17
Calculated formula	C77 H58 Cl2 Mn4 N18 O17
SMILES	[Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13([O]%14[Mn]%15%16%17(Oc%18c(C=[N]%16N=C%14c%14[n]%12c(c%12[n]%11cccc%12)ccc%14)cccc%18)[O]1C(=N[N]%17=Cc1ccccc1O%15)c1[n]3c(c3[n]2cccc3)ccc1)[n]1c(cccc1C%10=N[N]8=Cc1ccccc1O7)c1[n]%13cccc1)Oc1c(C=[N]9N=C6c2[n]5c(c3[n]4cccc3)ccc2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.N#CC.N#CC
Title of publication	C77H58Cl2Mn4N18O17
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	975
a	26.5518 ± 0.0007 Å
b	20.3208 ± 0.0003 Å
c	14.0403 ± 0.0004 Å
α	90°
β	101.01 ± 0.001°
γ	90°
Cell volume	7436.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1484
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519567.cif
136173	2015-05-13	cif/ Adding structures of 1519567 via cif-deposit CGI script.	1519567.cif