Crystallography Open Database

Information card for entry 1507980

Preview

Coordinates	1507980.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C3(Cl)2
Formula	C246 H375 Cl3 Fe N51 Na O52
Calculated formula	C246 H375 Cl3 Fe N51 Na O52
SMILES	c12ccc(c[n]2[Fe]23([n]4c1ccc(c4)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)([n]1c(ccc(c1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)c1ccc(c[n]21)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)[n]1c(ccc(c1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)=[O])c1ccc(c[n]31)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)NC(C)(C)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)OC.[Cl-].[Cl-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.[Na+].[Cl-].O.O.O.O
Title of publication	Chiral information harvesting in dendritic metallopeptides.
Authors of publication	Ousaka, Naoki; Takeyama, Yuki; Iida, Hiroki; Yashima, Eiji
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	11
Pages of publication	856 - 861
a	19.1682 ± 0.0012 Å
b	36.703 ± 0.002 Å
c	40.905 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	28778 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1644
Residual factor for significantly intense reflections	0.1096
Weighted residual factors for significantly intense reflections	0.2812
Weighted residual factors for all reflections included in the refinement	0.3283
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507980.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507980.cif
62526	2012-07-09	cif/ Adding structures of 1507980 via cif-deposit CGI script.	1507980.cif