Crystallography Open Database

Information card for entry 7035993

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Structure parameters

Formula	C22 H29 B O P2 S
Calculated formula	C22 H29 B O P2 S
SMILES	[P@@]12(=S)C[C@@]3([C@](OC[C@@H]3[C@@H]1C[P](c1ccccc1)(c1ccccc1)[BH3])(C)C2)C
Title of publication	P-chiral 1-phosphanorbornenes: from asymmetric phospha-Diels-Alder reactions towards ligand design and functionalisation.
Authors of publication	Möller, Tobias; Wonneberger, Peter; Sárosi, Menyhárt B; Coburger, Peter; Hey-Hawkins, Evamarie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	1904 - 1917
a	9.0643 ± 0.0003 Å
b	9.105 ± 0.0002 Å
c	25.6653 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2118.17 ± 0.11 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.0657
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7035993.cif
176066	2016-02-05	cif/ Updating files of 7035986, 7035987, 7035988, 7035989, 7035990, 7035991, 7035992, 7035993, 7035994 Original log message: Adding full bibliography for 7035986--7035994.cif.	7035993.cif
152648	2015-07-31	cif/ Adding structures of 7035986, 7035987, 7035988, 7035989, 7035990, 7035991, 7035992, 7035993, 7035994 via cif-deposit CGI script.	7035993.cif