Crystallography Open Database

Information card for entry 1554797

Preview

Coordinates	1554797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H49 B2 Co N2 O4
Calculated formula	C29 H49 B2 Co N2 O4
SMILES	B1([C]23=[C]4(N(CC)CC)[Co]567893([C]2(=[C]49B2OC(C)(C)C(C)(C)O2)N(CC)CC)[cH]2[cH]5[cH]6[cH]7[cH]82)OC(C)(C)C(C)(C)O1
Title of publication	Rhombic cyclobutadiene with a boryl/amino-substitution pattern: boryl group migration induced by reaction with water.
Authors of publication	Onuma, Kaoru; Suzuki, Katsunori; Yamashita, Makoto
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1212 - 1215
a	18.923 ± 0.011 Å
b	58.36 ± 0.03 Å
c	11.127 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	12288 ± 12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238124 (current)	2019-11-24	cif/ Adding structures of 1554796, 1554797, 1554798 via cif-deposit CGI script.	1554797.cif