Crystallography Open Database

Information card for entry 7110815

Preview

Coordinates	7110815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H58 Fe N4 O8
Calculated formula	C62 H58 Fe N4 O8
SMILES	c1(cc(c2cc1C(C)c1c(O)cc(c(c1)C(c1c(cc(c(c1)C(C)c1cc(C2C)c(O)cc1O)O)O)C)O)O)O.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
Title of publication	Entrapment of ferrocenes within supramolecular, deep-cavity resorcin[4]arenes
Authors of publication	MacGillivray, Leonard R.; Spinney, Heather A.; Reid, Jennifer L.; Ripmeester, John A.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	6
Pages of publication	517
a	9.7302 ± 0.0013 Å
b	25.44 ± 0.003 Å
c	10.8246 ± 0.0014 Å
α	90°
β	110.71 ± 0.003°
γ	90°
Cell volume	2506.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1986
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2451
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110815.cif
95930	2014-01-28	cif/ Adding structures of 7110813, 7110814, 7110815 via cif-deposit CGI script.	7110815.cif