Crystallography Open Database

Information card for entry 4087880

Preview

Coordinates	4087880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 Fe
Calculated formula	C48 H50 Fe
SMILES	[cH]12[c]34[c]5([c]67[c]1(c1c(Cc8c6cccc8)cccc1)[Fe]16892457[cH]2[c]1([c]6([c]8([c]92C(C)C)C(C)C)C(C)C)C(C)C)c1c(Cc2c3cccc2)cccc1
Title of publication	Cyclopentadienide Ligand CpC‒ Possessing Intrinsic Helical Chirality and Its Ferrocene Analogues
Authors of publication	Chung, Jae-Yeon; Schulz, Christian; Bauer, Heiko; Sun, Yu; Sitzmann, Helmut; Auerbach, Hendrik; Pierik, Antonio J.; Schünemann, Volker; Neuba, Adam; Thiel, Werner R.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5374
a	10.338 ± 0.0003 Å
b	13.3024 ± 0.0004 Å
c	13.4816 ± 0.0004 Å
α	103.627 ± 0.003°
β	90.852 ± 0.002°
γ	95.177 ± 0.002°
Cell volume	1793.2 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
237076 (current)	2019-11-24	cif/ Adding structures of 4087880 via cif-deposit CGI script.	4087880.cif