Crystallography Open Database

Information card for entry 7702698

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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-chloro-18-diethylaminobicyclo-[6.6.6]eicosa- 3,5,10,12,16,18-hexaene iron(II)x(C6H6)
Formula	C40 H36 B2 Cl F2 Fe N7 O6
Calculated formula	C40 H36 B2 Cl F2 Fe N7 O6
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	17.077 ± 0.003 Å
b	21.551 ± 0.004 Å
c	21.58 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7942 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.0982
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections	0.2201
Weighted residual factors for significantly intense reflections	0.1884
Goodness-of-fit parameter for all reflections	1.069
Goodness-of-fit parameter for significantly intense reflections	1.206
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.	7702698.cif
243964	2019-11-28	cif/ Adding structures of 7702697, 7702698, 7702699 via cif-deposit CGI script.	7702698.cif