Crystallography Open Database

Information card for entry 4028057

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Structure parameters

Formula	C28 H56 B2 O6 P2
Calculated formula	C28 H56 B2 O6 P2
SMILES	[P@]1(CC[P@@](CCOCCOCCOc2ccccc2OCCOCCOCC1)(C(C)(C)C)[BH3])(C(C)(C)C)[BH3]
Title of publication	Synthesis of Enantiopure P-Stereogenic Diphosphacrowns using P-Stereogenic Secondary Phosphines
Authors of publication	Yasuhiro Morisaki; Ryosuke Kato; Yoshiki Chujo
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2769 - 2774
a	10.5555 ± 0.0006 Å
b	16.2892 ± 0.0009 Å
c	19.6227 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3373.9 ± 0.3 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 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	0.0529
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028057.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028057.cif
94108	2014-01-21	cif/ Adding structures of 4028057 via cif-deposit CGI script.	4028057.cif