Crystallography Open Database

Information card for entry 1550306

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Structure parameters

Formula	C47 H59 B N2
Calculated formula	C47 H59 B N2
SMILES	n1(c2c(C(C)C)cccc2C(C)C)c([n+](c2c(cccc2C(C)C)C(C)C)c(c1c1ccccc1)[BH]1C2CCCC1CCC2)c1ccccc1
Title of publication	Transforming Atmospheric CO2 into Alternative Fuels: a Metal-Free Approach under Ambient Conditions
Authors of publication	Mandal, Swadhin K.; Sau, Samaresh Ch; Bhattacharjee, Rameswar; Hota, Pradip kumar; Vardhanapu, Pavan Kumar; vijaykumar, gonela; Govindarajan, R.; Datta, Ayan
Journal of publication	Chemical Science
Year of publication	2019
a	11.2461 ± 0.0003 Å
b	23.0691 ± 0.0006 Å
c	15.3687 ± 0.0003 Å
α	90°
β	98.7643 ± 0.0019°
γ	90°
Cell volume	3940.66 ± 0.17 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.068
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 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.	1550306.cif
212266	2018-12-01	cif/ Adding structures of 1550306, 1550307, 1550308, 1550309 via cif-deposit CGI script.	1550306.cif