Crystallography Open Database

Information card for entry 4087881

Preview

Coordinates	4087881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H22
Calculated formula	C31 H22
SMILES	C1C2=C(C3=C1c1ccccc1Cc1ccccc31)c1c(Cc3c2cccc3)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	9.7097 ± 0.0002 Å
b	13.5358 ± 0.0003 Å
c	16.3907 ± 0.0003 Å
α	90°
β	105.443 ± 0.002°
γ	90°
Cell volume	2076.43 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
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	0.0408
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237077 (current)	2019-11-24	cif/ Adding structures of 4087881 via cif-deposit CGI script.	4087881.cif