Crystallography Open Database

Information card for entry 1558996

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Coordinates	1558996.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)- tetrafluoroboratoiron(II)] tetrafluoroborate
Formula	C249 H294 B5 F20 Fe3 N12 O15 P12
Calculated formula	C249 H330 B5 F20 Fe3 N12 O15 P12
SMILES	[B](F)(F)(F)[F-].C1N(C[P]2(CN(C[P]1(Cc1ccccc1)[Fe]132([F][B](F)([F]1)F)[P]1(CN(C[P]3(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.[B]1([F][Fe]23([F]1)([P]1(CN(C[P]2(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]3(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)(F)F.[B]1([F][Fe]23([F]1)([P]1(CN(C[P]2(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]3(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)(F)F.[B](F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
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	22.651 ± 0.002 Å
b	22.651 ± 0.002 Å
c	15.3431 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	6817.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	150
Hermann-Mauguin space group symbol	P 3 2 1
Hall space group symbol	P 3 2"
Residual factor for all reflections	0.2191
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2221
Weighted residual factors for all reflections included in the refinement	0.2794
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
256196 (current)	2020-09-06	cif/ Adding structures of 1558996 via cif-deposit CGI script.	1558996.cif