Crystallography Open Database

Information card for entry 1546809

Preview

Coordinates	1546809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H40 Fe4 N12 O16
Calculated formula	C60 H40 Fe4 N12 O16
SMILES	[Fe]12345Oc6ccccc6C(=[N]4N=C4[O]1[Fe]167(Oc8ccccc8C(=[N]6N=C6[O]1[Fe]189(Oc%10ccccc%10C(=[N]8N=C8[O]1[Fe]1%10%11(Oc%12ccccc%12C(=[N]%10N=C([O]31)c1[n]5c(ccc1)C(=O)O2)C)OC(=O)c1[n]%11c8ccc1)C)OC(=O)c1[n]9c6ccc1)C)OC(=O)c1[n]7c4ccc1)C
Title of publication	Valence directed binding mode of [2 × 2] iron grids of an unsymmetrical picolinic hydrazone based ligand
Authors of publication	Hossain, Sayed Muktar; Lakma, Avinash; Pradhan, Rabindra Nath; Demeshko, Serhiy; Singh, Akhilesh Kumar
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	37
Pages of publication	12612 - 12618
a	15.0581 ± 0.0011 Å
b	15.0581 ± 0.0011 Å
c	12.1751 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2760.7 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1641
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546809.cif
199918	2017-08-24	cif/ Adding structures of 1546808, 1546809 via cif-deposit CGI script.	1546809.cif