Crystallography Open Database

Information card for entry 7709255

Preview

Coordinates	7709255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 Au B F4 Fe2 N4
Calculated formula	C46 H48 Au B F4 Fe2 N4
SMILES	[Au](=C1N(C=CN1C[c]12[cH]3[Fe]4567891([cH]3[cH]5[cH]24)[cH]1[cH]7[cH]9[cH]8[cH]61)c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]7[cH]9[cH]8[cH]61.[B](F)(F)(F)[F-]
Title of publication	Detailed structural and spectroscopic elucidation of ferrocenium coupled N-heterocyclic carbene gold(I) complexes.
Authors of publication	Reinhard, Garrett L.; Jayaraman, Selvakumar; Prybil, Joshua W.; Arambula, Jonathan F.; Arumugam, Kuppuswamy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	4
Pages of publication	1533 - 1541
a	11.798 ± 0.002 Å
b	23.649 ± 0.004 Å
c	15.577 ± 0.003 Å
α	90°
β	94.344 ± 0.005°
γ	90°
Cell volume	4333.7 ± 1.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
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	0.0571
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.0561
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
272689 (current)	2022-02-04	cif/ Updating files of 7709255, 7709256, 7709257 Original log message: Adding full bibliography for 7709255--7709257.cif.	7709255.cif
271936	2022-01-07	cif/ Adding structures of 7709255, 7709256, 7709257 via cif-deposit CGI script.	7709255.cif