Crystallography Open Database

Information card for entry 4028034

Preview

Coordinates	4028034.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(5-Bpinfuran-2-yl)acetylene
Formula	C22 H28 B2 O6
Calculated formula	C22 H28 B2 O6
SMILES	B1(c2ccc(C#Cc3ccc(B4OC(C(O4)(C)C)(C)C)o3)o2)OC(C(O1)(C)C)(C)C
Title of publication	Synthesis of Hexa(furan-2-yl)benzenes and Their π-Extended Derivatives
Authors of publication	Koichi Mitsudo; Jyunji Harada; Yo Tanaka; Hiroki Mandai; Chie Nishioka; Hideo Tanaka; Atsushi Wakamiya; Yasujiro Murata; Seiji Suga
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2763 - 2768
a	10.282 ± 0.006 Å
b	11.031 ± 0.006 Å
c	10.571 ± 0.006 Å
α	90°
β	109.4 ± 0.008°
γ	90°
Cell volume	1130.9 ± 1.1 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 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	0.0438
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028034.cif
94085	2014-01-21	cif/ Adding structures of 4028034 via cif-deposit CGI script.	4028034.cif