Crystallography Open Database

Information card for entry 7035965

Preview

Coordinates	7035965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Fe I3 O2
Calculated formula	C18 H18 Fe I3 O2
SMILES	I[I-]I.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cc(OC)c(OC)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Tuning of intramolecular charge transfer properties and charge distributions in ferrocene-appended catechol derivatives by chemical substitution.
Authors of publication	Tahara, Keishiro; Akehi, Shogo; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-Ichi; Tokunaga, Ken
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	33
Pages of publication	14635 - 14645
a	9.87557 ± 0.00018 Å
b	10.3246 ± 0.00019 Å
c	10.3781 ± 0.0002 Å
α	84.8912 ± 0.0007°
β	79.7892 ± 0.0007°
γ	88.302 ± 0.0007°
Cell volume	1037.17 ± 0.03 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
161773 (current)	2015-10-09	cif/ Updating files of 7035963, 7035964, 7035965 Original log message: Adding full bibliography for 7035963--7035965.cif.	7035965.cif
152574	2015-07-28	cif/ Adding structures of 7035963, 7035964, 7035965 via cif-deposit CGI script.	7035965.cif