Crystallography Open Database

Information card for entry 1514123

Preview

Coordinates	1514123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H58 Fe P2
Calculated formula	C38 H58 Fe P2
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@@H]([c]15[cH]6[cH]7[cH]8[c]91P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1
Title of publication	Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.
Authors of publication	Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	12
Pages of publication	2316 - 2331
a	13.1315 ± 0.0003 Å
b	9.8741 ± 0.0002 Å
c	13.7239 ± 0.0004 Å
α	90°
β	103.615 ± 0.001°
γ	90°
Cell volume	1729.46 ± 0.07 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1514123.cif
108234	2014-03-29	cif/ Adding structures of 1514123, 1514124, 1514125, 1514126 via cif-deposit CGI script.	1514123.cif