Crystallography Open Database

Information card for entry 2022331

2022330 << 2022331 >> 2022332

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Structure parameters

Chemical name	1,1''-(Phenylphosphanediyl)bis{(2<i>S</i>~p~)-2-[(1<i>R</i>)-1-\ (acetyloxy)ethyl]ferrocene}
Formula	C34 H35 Fe2 O4 P
Calculated formula	C34 H35 Fe2 O4 P
SMILES	[Fe]12345678([c]9(P([c]%10%11[c]%12([Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%18[cH]%17[cH]%16[cH]%15%10)[C@H](OC(=O)C)C)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)[C@H](OC(=O)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Synthesis and characterization of enantiopure planar‒chiral phosphorus-linked diferrocenes
Authors of publication	Honegger, Philipp; Roller, Alexander; Widhalm, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	3
Pages of publication	152 - 160
a	7.631 ± 0.002 Å
b	10.877 ± 0.002 Å
c	36.025 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2990.2 ± 1.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
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	0.0984
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
263877 (current)	2021-04-06	cif/ Updating files of 2022331, 2022332, 2022333, 2022334, 2022335, 2022336 Original log message: Adding full bibliography for 2022331--2022336.cif.	2022331.cif 2022331.hkl
262254	2021-02-26	cif/ hkl/ Adding structures of 2022331, 2022332, 2022333, 2022334, 2022335, 2022336 via cif-deposit CGI script.	2022331.cif 2022331.hkl