Crystallography Open Database

Information card for entry 7702699

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Structure parameters

Chemical name	1,8-Bis(fluoroboro)-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaaza- 4,5,11,12-tetraphenyl-17,18-methylthiobicyclo-[6.6.6]eicosa-3,5,10,12,16,18- hexaene iron(II)
Formula	C32 H26 B2 F2 Fe N6 O6 S2
Calculated formula	C32 H26 B2 F2 Fe N6 O6 S2
Title of publication	Clathrochelate monoribbed-functionalized iron(ii) α-dioximates: synthetic pathways and structural and electrochemical features
Authors of publication	Voloshin, Yan Z.; Zavodnik, Valery E.; Varzatskii, Oleg A.; Belsky, Vitaly K.; Palchik, Aleksei V.; Strizhakova, Nataly G.; Vorontsov, Ivan I.; Antipin, Mikhail Yu.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2002
Journal issue	6
Pages of publication	1193
a	9.993 ± 0.001 Å
b	9.993 ± 0.001 Å
c	34.575 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3452.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7702699.cif
243964	2019-11-28	cif/ Adding structures of 7702697, 7702698, 7702699 via cif-deposit CGI script.	7702699.cif