Crystallography Open Database

Information card for entry 1559124

Preview

Structure parameters

Chemical name	2,2'-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3,2]diazaborole]
Formula	C40 H36 B2 N4 O5
Calculated formula	C40 H36 B2 N4 O5
SMILES	O(B1N(c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)cccc2)B1N(c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)cccc2
Title of publication	2,2'-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3,2]diazaborole]
Authors of publication	Mallard, Hannah H.; Kennedy, Nicholas D.; Rudman, Nathan A.; Greenwood, Alexa M.; Nicoleau, Jonathan; Angle, Corey E.; Torquato, Nicole A.; Gau, Micheal R.; Carroll, Patrick J.; Anstey, Mitchell R.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	9
Pages of publication	x201248
a	16.7584 ± 0.0015 Å
b	13.6696 ± 0.0014 Å
c	16.0291 ± 0.0017 Å
α	90°
β	111.125 ± 0.005°
γ	90°
Cell volume	3425.2 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0599
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
256562 (current)	2020-09-19	cif/ hkl/ Adding structures of 1559124 via cif-deposit CGI script.	1559124.cif 1559124.hkl