Crystallography Open Database

Information card for entry 4071895

Preview

Coordinates	4071895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 Fe N O2
Calculated formula	C17 H21 Fe N O2
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H]([NH+](C)C)[c]15[cH]6[cH]7[cH]8[c]91C(=O)[O-]
Title of publication	Ferrocene-Derived Bioorganometallic Chemistry: Preparation of a [3]Ferrocenophane γ-Amino Acid for Use in Peptide Synthesis
Authors of publication	Tebben, Ludger; Bussmann, Kathrin; Hegemann, Michael; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	17
Pages of publication	4269
a	7.3992 ± 0.0001 Å
b	12.9482 ± 0.0003 Å
c	15.2689 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1462.86 ± 0.05 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
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	0.0328
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178607 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18.	4071895.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071895.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071895.cif
44100	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071895 via cif-deposit CGI script.	4071895.cif