Crystallography Open Database

Information card for entry 1547663

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Structure parameters

Formula	C23 H31 Br N3 P
Calculated formula	C23 H31 Br N3 P
SMILES	BrP1N(N=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1ccccc1
Title of publication	Hydroboration Catalyzed by 1,2,4,3-Triazaphospholenes.
Authors of publication	Tien, Chieh-Hung; Adams, Matt R.; Ferguson, Michael J.; Johnson, Erin R.; Speed, Alexander W. H.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5565 - 5568
a	9.1345 ± 0.0004 Å
b	14.6643 ± 0.0007 Å
c	18.0325 ± 0.0008 Å
α	92.023 ± 0.0006°
β	96.2988 ± 0.0006°
γ	105.032 ± 0.0006°
Cell volume	2313.62 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547663.cif
202817	2017-11-07	cif/ Updating files of 1547663 Original log message: Adding full bibliography for 1547663.cif.	1547663.cif
201899	2017-10-11	cif/ Adding structures of 1547663 via cif-deposit CGI script.	1547663.cif