Crystallography Open Database

Information card for entry 4339897

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Structure parameters

Formula	C20 H49 Br N9 O P3
Calculated formula	C20 H49 Br N9 O P3
SMILES	[Br-].[P+]12(N(P(=NP(=N1)(NC(C)C)NC(C)C)(NC(C)C)NC(C)C)CC(=O)N2C(C)C)NC(C)C
Title of publication	Alkylation and acylation of cyclotriphosphazenes.
Authors of publication	Benson, Mark A.; Zacchini, Stefano; Boomishankar, Ramamoorthy; Chan, Yuri; Steiner, Alexander
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	7097 - 7108
a	15.875 ± 0.005 Å
b	11.885 ± 0.004 Å
c	17.003 ± 0.006 Å
α	90°
β	99.245 ± 0.006°
γ	90°
Cell volume	3166.4 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.138
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339897.cif
179501	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339897.cif
117601	2014-06-15	cif/ Adding structures of 4339878, 4339879, 4339880, 4339881, 4339882, 4339883, 4339884, 4339885, 4339886, 4339887, 4339888, 4339889, 4339890, 4339891, 4339892, 4339893, 4339894, 4339895, 4339896, 4339897 via cif-deposit CGI script.	4339897.cif