Crystallography Open Database

Information card for entry 1573565

Preview

Coordinates	1573565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 B N3
Calculated formula	C33 H42 B N3
SMILES	N1(c2c(cccc2C(C)C)C(C)C)C=CN(B1/N=C/c1ccccc1)c1c(C(C)C)cccc1C(C)C
Title of publication	Metathesis chemistry of inorganic cumulenes driven by B-O bond formation.
Authors of publication	Tang, Jianqin; Hu, Chenyang; Crumpton, Agamemnon E.; Griffin, Liam P.; Goicoechea, Jose M.; Aldridge, Simon
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	5
Pages of publication	2231 - 2237
a	9.7098 ± 0.0001 Å
b	16.9985 ± 0.0002 Å
c	17.7195 ± 0.0002 Å
α	90°
β	93.843 ± 0.001°
γ	90°
Cell volume	2918.06 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0541
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298171 (current)	2025-03-04	cif/ Updating files of 1573562, 1573563, 1573564, 1573565, 1573566, 1573567 Original log message: Adding full bibliography for 1573562--1573567.cif.	1573565.cif
297005	2025-01-01	cif/ Adding structures of 1573562, 1573563, 1573564, 1573565, 1573566, 1573567 via cif-deposit CGI script.	1573565.cif