Crystallography Open Database

Information card for entry 4115411

Preview

Coordinates	4115411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Fe N4 O8
Calculated formula	C38 H42 Fe N4 O8
SMILES	[c]12([cH]3[cH]4[cH]5[Fe]6789134([c]1([cH]6[cH]7[cH]8[cH]91)C(=O)NCC(=O)N[C@H](C(=O)OCC)Cc1ccccc1)[cH]25)C(=O)NCC(=O)N[C@H](C(=O)OCC)Cc1ccccc1
Title of publication	Chirality Organization of Ferrocenes Bearing Podand Dipeptide Chains: Synthesis and Structural Characterization
Authors of publication	Toshiyuki Moriuchi; Akihiro Nomoto; Kazuhiro Yoshida; Akiya Ogawa; Toshikazu Hirao
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	68 - 75
a	10.8188 ± 0.0007 Å
b	21.434 ± 0.001 Å
c	16.306 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3781.2 ± 0.4 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	2.246
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115411.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115411.cif
68887	2012-11-23	cif/ Adding structures of 4115411 via cif-deposit CGI script.	4115411.cif