Crystallography Open Database

Information card for entry 1549228

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Structure parameters

Formula	C34 H50 B N2 O5 P
Calculated formula	C34 H50 B N2 O5 P
SMILES	c1(c(cccc1C(C)C)C(C)C)N1[B]2([N]34C=C(C(C)(C)C)OP14(OC(=C3)C(C)(C)C)OCCCC)Oc1c(cccc1)O2
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	19.707 ± 0.005 Å
b	17.611 ± 0.004 Å
c	20.439 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7094 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	1549228.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.	1549228.cif
207252	2018-04-07	cif/ Adding structures of 1549222, 1549223, 1549224, 1549225, 1549226, 1549227, 1549228 via cif-deposit CGI script.	1549228.cif