Crystallography Open Database

Information card for entry 1504608

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Structure parameters

Formula	C16 H24 B2 P2
Calculated formula	C16 H24 B2 P2
SMILES	[P]1(c2ccccc2)(CC[P](c2ccccc2)(CC1)[BH3])[BH3]
Title of publication	Stereospecific construction of a trans-1,4-diphosphacyclohexane skeleton.
Authors of publication	Morisaki, Yasuhiro; Imoto, Hiroaki; Ouchi, Yuko; Nagata, Yuuya; Chujo, Yoshiki
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	7
Pages of publication	1489 - 1492
a	6.761 ± 0.003 Å
b	7.616 ± 0.004 Å
c	9.075 ± 0.006 Å
α	99.12 ± 0.03°
β	109.96 ± 0.03°
γ	100.07 ± 0.02°
Cell volume	420.3 ± 0.4 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504608.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504608.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504608.cif
42220	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504608 via cif-deposit CGI script.	1504608.cif