Crystallography Open Database

Information card for entry 7218944

Preview

Coordinates	7218944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H94 Cu2 N10 O28
Calculated formula	C90 H94 Cu2 N10 O28
SMILES	c12cccc(C(=O)N[C@@H](C(=O)N[C@@H](C3=[O][Cu]456[O]=[C]7[C@H](Cc8ccccc8)NC(=O)[C@@H](Cc8ccccc8)NC(=O)c8cccc(C(=O)N[C@H](C(=O)N[C@H](C(=[O][Cu]6(O7)([O]=C([C@H](Cc6ccccc6)NC(=O)[C@H](Cc6ccccc6)NC1=O)O5)O3)O4)Cc1ccccc1)Cc1ccccc1)n8)Cc1ccccc1)Cc1ccccc1)n2.CO.CO.CO.CO.O.O.O.O.O.O.O.O
Title of publication	Ultrastructure of metallopeptide-based soft spherical morphologies
Authors of publication	Kaur, Gagandeep; Abramovich, Lihi A.; Gazit, Ehud; Verma, Sandeep
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	110
Pages of publication	64457
a	12.0316 ± 0.0008 Å
b	13.971 ± 0.001 Å
c	15.7586 ± 0.0011 Å
α	73.219 ± 0.001°
β	80.012 ± 0.004°
γ	74.696 ± 0.002°
Cell volume	2432.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.122
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218944.cif
127977	2014-11-28	cif/ Adding structures of 7218944 via cif-deposit CGI script.	7218944.cif