Crystallography Open Database

Information card for entry 7708525

Preview

Coordinates	7708525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Br Fe2 O
Calculated formula	C27 H23 Br Fe2 O
SMILES	Brc1ccc(C(O)([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[cH]2[cH]%10[cH]9[cH]8[cH]72)cc1
Title of publication	Five Shades of Green: Substituent Influence on the (Spectro-) Electrochemical Properties of Diferrocenylphenyl Methylium Dyes
Authors of publication	Casper, Larissa Alina; Ebel, Viktoria; Linseis, Michael; Winter, Rainer
Journal of publication	Dalton Transactions
Year of publication	2021
a	10.2087 ± 0.0003 Å
b	22.3002 ± 0.0008 Å
c	9.2773 ± 0.0002 Å
α	90°
β	92.14 ± 0.002°
γ	90°
Cell volume	2110.56 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
269806 (current)	2021-10-07	cif/ Adding structures of 7708519, 7708520, 7708521, 7708522, 7708523, 7708524, 7708525, 7708526 via cif-deposit CGI script.	7708525.cif