Crystallography Open Database

Information card for entry 1549227

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Structure parameters

Formula	C38 H54 N4 O4 P2
Calculated formula	C38 H54 N4 O4 P2
SMILES	C1=C(C(C)(C)C)OP23(N(c4ccc(cc4)C)P45(N2c2ccc(cc2)C)N(C=C(C(C)(C)C)O4)C=C(C(C)(C)C)O5)N1C=C(C(C)(C)C)O3
Title of publication	Nontrigonal constraint enhances 1,2-addition reactivity of phosphazenes.
Authors of publication	Lin, Yi-Chun; Gilhula, James C.; Radosevich, Alexander T.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	18
Pages of publication	4338 - 4347
a	9.2449 ± 0.0012 Å
b	21.052 ± 0.003 Å
c	20.977 ± 0.003 Å
α	90°
β	94.271 ± 0.002°
γ	90°
Cell volume	4071.3 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0902
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2038
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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.	1549227.cif
228819	2019-11-17	cif/ Updating files of 1549222, 1549223, 1549224, 1549225, 1549226, 1549227, 1549228 Original log message: Adding full bibliography for 1549222--1549228.cif.	1549227.cif
207252	2018-04-07	cif/ Adding structures of 1549222, 1549223, 1549224, 1549225, 1549226, 1549227, 1549228 via cif-deposit CGI script.	1549227.cif