Crystallography Open Database

Information card for entry 4034134

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Structure parameters

Formula	C26 H40 B O P
Calculated formula	C26 H40 B O P
SMILES	[P@]([BH3])(c1ccccc1c1c(O)cccc1)([C@H]1[C@@H](CC[C@H](C1)C)C(C)C)CCCC
Title of publication	Functional Phosphine Derivatives Having Stationary and Flexible Chiralities: Their Preparation and Chirality Controlling.
Authors of publication	Zhang, Yu; Nie, Shao-Zhen; Ye, Jing-Jing; Wang, Ji-Ping; Zhou, Meng-Meng; Zhao, Chang-Qiu; Li, Qiang
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	13
Pages of publication	8423 - 8439
a	7.587 ± 0.0007 Å
b	17.8366 ± 0.0014 Å
c	19.0669 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2580.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1438
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034134.cif
222692	2019-11-04	cif/ Adding structures of 4034134 via cif-deposit CGI script.	4034134.cif