Crystallography Open Database

Information card for entry 7127711

Preview

Coordinates	7127711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H60 B2 N2 O
Calculated formula	C55 H60 B2 N2 O
SMILES	OB1N2NB([C@@H]3C(=CC(=C(c4c1c(ccc4)c1c(cc(cc1C)C)C)[C@]23C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C.OB1N2NB([C@H]3C(=CC(=C(c4c1c(ccc4)c1c(cc(cc1C)C)C)[C@@]23C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C
Title of publication	Incorporation of H<sub>2</sub>O and CO<sub>2</sub> into a BN-embedded 3<i>aH</i>-3<i>a</i><sup>1</sup><i>H</i>-acephenanthrylene derivative.
Authors of publication	Guo, Rui; Jiang, Jingxing; Ke, Zhuofeng; Tung, Chen-Ho; Kong, Lingbing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	10
Pages of publication	1226 - 1229
a	11.6024 ± 0.0004 Å
b	12.4641 ± 0.0004 Å
c	17.0448 ± 0.0005 Å
α	111.154 ± 0.003°
β	91.945 ± 0.003°
γ	97.305 ± 0.003°
Cell volume	2271.64 ± 0.14 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5478 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262467 (current)	2021-03-05	cif/ Updating files of 7127711, 7127712, 7127713 Original log message: Adding full bibliography for 7127711--7127713.cif.	7127711.cif
260180	2020-12-29	cif/ Adding structures of 7127711, 7127712, 7127713 via cif-deposit CGI script.	7127711.cif