Crystallography Open Database

Information card for entry 1558995

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Coordinates	1558995.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Bis(3,7-dibenzyl-1,5-di(1-(R)-phenylethyl)-1,5-diaza-3,7-diphosphacyclooctane)- bis(acetonitrile)iron(II)] tetrafluoroborate
Formula	C76 H92 B2 F8 Fe N8 P4
Calculated formula	C76 H92 B2 F8 Fe N8 P4
SMILES	C(C)#[N][Fe]12([N]#CC)([P]3(CN(C[P]1(CN(C3)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]2(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1.C(#N)C.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Synthesis and Structure of Iron (II) Complexes of Functionalized 1,5-Diaza-3,7-Diphosphacyclooctanes.
Authors of publication	Spiridonova, Yulia S.; Nikolaeva, Yulia A.; Balueva, Anna S.; Musina, Elvira I.; Litvinov, Igor A.; Strelnik, Igor D.; Khrizanforova, Vera V.; Budnikova, Yulia G.; Karasik, Andrey A.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2020
Journal volume	25
Journal issue	17
Pages of publication	3775
a	13.7178 ± 0.0014 Å
b	20.452 ± 0.002 Å
c	27.659 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7759.9 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2051
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
256195 (current)	2020-09-06	cif/ Adding structures of 1558995 via cif-deposit CGI script.	1558995.cif