Crystallography Open Database

Information card for entry 1554798

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Structure parameters

Formula	C24 H46 B2 N2 O5
Calculated formula	C24 H46 B2 N2 O5
SMILES	O1C(C(O[B]1(OB1OC(C(O1)(C)C)(C)C)C1=C(N(CC)CC)CC1=[N+](CC)CC)(C)C)(C)C
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	10.74 ± 0.003 Å
b	19.626 ± 0.006 Å
c	13.066 ± 0.004 Å
α	90°
β	93.197 ± 0.005°
γ	90°
Cell volume	2749.8 ± 1.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
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	0.1097
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554798.cif
238124	2019-11-24	cif/ Adding structures of 1554796, 1554797, 1554798 via cif-deposit CGI script.	1554798.cif