Crystallography Open Database

Information card for entry 7111478

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Structure parameters

Common name	[Mes*NP(DMAP)2][OTf]
Formula	C33 H49 F3 N5 O3 P S
Calculated formula	C33 H49 F3 N5 O3 P S
SMILES	[P+](=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Donor-rich and acceptor-rich pyridine-phosphadiazonium adducts: Diversifying the Lewis acceptor chemistry of phosphorus(iii)
Authors of publication	Burford, Neil; Spinney, Heather A.; Ferguson, Michael J.; McDonald, Robert
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	23
Pages of publication	2696 - 2697
a	9.6256 ± 0.0008 Å
b	10.3665 ± 0.0008 Å
c	19.7482 ± 0.0016 Å
α	92.2375 ± 0.0016°
β	98.4811 ± 0.0015°
γ	113.47 ± 0.0015°
Cell volume	1777.3 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111478.cif
180228	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/14.	7111478.cif
96532	2014-01-29	cif/ Adding structures of 7111478, 7111479 via cif-deposit CGI script.	7111478.cif