Crystallography Open Database

Information card for entry 7226391

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Structure parameters

Formula	C9 H24 N3 O6 P S
Calculated formula	C9 H24 N3 O6 P S
SMILES	C(CC[N+]12CN3CP(C1)CN(C2)C3)S(=O)(=O)[O-].O.O.O
Title of publication	Novel Water-Soluble Phosphatriazenes: Versatile Ligands for Suzuki-Miyaura, Sonogashira and Heck Reactions of Nucleosides
Authors of publication	Kapdi, Anant; Bhilare, Shatrughn; Gayakhe, Vijay; Ardhapure, Ajay; Sanghvi, Yogesh S.; Schulzke, Carola; Borozdina, Yulia B.
Journal of publication	RSC Adv.
Year of publication	2016
a	10.321 ± 0.002 Å
b	6.3748 ± 0.0013 Å
c	22.799 ± 0.005 Å
α	90°
β	98.65 ± 0.03°
γ	90°
Cell volume	1483 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226391.cif
186065	2016-08-29	cif/ Adding structures of 7226391 via cif-deposit CGI script.	7226391.cif