Crystallography Open Database

Information card for entry 4087879

Preview

Coordinates	4087879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H52 B Cl2 F4 Fe
Calculated formula	C49 H52 B Cl2 F4 Fe
SMILES	[cH]12[c]34[c]5([c]67[c]1(c1c(Cc8c6cccc8)cccc1)[Fe]16892457[cH]2[c]9([c]8([c]6([c]12C(C)C)C(C)C)C(C)C)C(C)C)c1c(Cc2c3cccc2)cccc1.[B](F)(F)(F)[F-].C(Cl)Cl
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	13.2995 ± 0.0003 Å
b	21.6161 ± 0.0005 Å
c	14.5263 ± 0.0003 Å
α	90°
β	92.379 ± 0.002°
γ	90°
Cell volume	4172.47 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
237074 (current)	2019-11-24	cif/ Adding structures of 4087879 via cif-deposit CGI script.	4087879.cif