Crystallography Open Database

Information card for entry 7001825

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Structure parameters

Formula	C28 H30 O2 P2
Calculated formula	C28 H30 O2 P2
SMILES	P12OCC[C@@H](OP3C(=C(C(=C3c3ccccc3)C)C)C1=C(C(=C2c1ccccc1)C)C)C
Title of publication	Chiral diphosphinites derived from 2,2-biphosphole as a new class of stereodynamic ligands for enantioselective hydrogenation
Authors of publication	Robé, Emmanuel; Hegedüs, Csaba; Bakos, József; Daran, Jean-Claude; Gouygou, Maryse
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	33
Pages of publication	6528 - 6535
a	9.4358 ± 0.0008 Å
b	11.4428 ± 0.001 Å
c	23.1598 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2500.6 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0687
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7001825.cif
179716	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/18.	7001825.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001825.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001825.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001825.cif