Crystallography Open Database

Information card for entry 1571177

Preview

Coordinates	1571177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 B N O8.5
Calculated formula	C22 H29 B N O8.5
Title of publication	From propenolysis to enyne metathesis: tools for expedited assembly of 4<i>a</i>,8<i>a</i>-azaboranaphthalene and extended polycycles with embedded BN.
Authors of publication	Rulli, Federica; Sanz-Liarte, Guillem; Roca, Pol; Martínez, Nina; Medina, Víctor; Puig de la Bellacasa, Raimon; Shafir, Alexandr; Cuenca, Ana B.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5674 - 5680
a	7.0333 ± 0.0003 Å
b	11.0537 ± 0.0005 Å
c	15.3641 ± 0.0007 Å
α	79.685 ± 0.002°
β	85.884 ± 0.002°
γ	82.938 ± 0.002°
Cell volume	1164.73 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1831
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291580 (current)	2024-05-05	cif/ Updating files of 1571177, 1571178 Original log message: Adding full bibliography for 1571177--1571178.cif.	1571177.cif
290395	2024-03-08	cif/ Adding structures of 1571177, 1571178 via cif-deposit CGI script.	1571177.cif