Crystallography Open Database

Information card for entry 1546808

Preview

Coordinates	1546808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H58 B2 F8 Fe4 N14 O16
Calculated formula	C68 H58 B2 F8 Fe4 N14 O16
SMILES	[Fe]12345[O]6[Fe]789([O]%10[Fe]%11%12%13([O]=C(OC)c%14[n]%12c(C%10=N[N]8=C(c8c(O7)cccc8)C)ccc%14)[O]7[Fe]8%10%12(Oc%14ccccc%14C(=[N]%10N=C([O]18)c1[n]5c(ccc1)C(=[O]3)OC)C)Oc1ccccc1C(=[N]%12N=C7c1[n]%13c(C(=[O]%11)OC)ccc1)C)Oc1ccccc1C(=[N]9N=C6c1[n]4c(ccc1)C(=[O]2)OC)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC
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	16.7707 ± 0.0016 Å
b	28.016 ± 0.003 Å
c	29.924 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	14060 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1541
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1546808.cif
199918	2017-08-24	cif/ Adding structures of 1546808, 1546809 via cif-deposit CGI script.	1546808.cif