Crystallography Open Database

Information card for entry 1552178

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Coordinates	1552178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C146 H155 B10 O21.5
Calculated formula	C146 H155 B10 O21.5
SMILES	B1(c2cc3c4c5c6c7c8c9c%10c%11c%12c9c6c6c9c%12c%12c%13c%11c%11c%14c%10c%10c8c8c(c%15cc(B%16OC(C)(C)C(C)(C)O%16)cc(c%16c%14c(cc(c%16)B%14OC(C)(C)C(C)(C)O%14)c%14cc(cc(c%16c%13c(c%13cc(B%17OC(C(O%17)(C)C)(C)C)cc(c%17c9c(c(c2)c36)cc(B2OC(C(O2)(C)C)(C)C)c%17)c%12%13)cc(B2OC(C)(C)C(C)(C)O2)c%16)c%11%14)B2OC(C)(C)C(C)(C)O2)c%10%15)cc(B2OC(C)(C)C(C)(C)O2)cc8c2c7c(c5cc(c4)B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC(C)(C)C(C)(C)O1.CCOCC.O(CC)CC
Title of publication	Two-step synthesis of a red-emissive warped nanographene derivative via a ten-fold C-H borylation
Authors of publication	Kato, Kenta; Lin, Hsing-An; Kuwayama, Motonobu; Nagase, Mai; Segawa, Yasutomo; Scott, Lawrence T.; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2019
a	17.1883 ± 0.0007 Å
b	19.8237 ± 0.0008 Å
c	25.0041 ± 0.001 Å
α	112.264 ± 0.004°
β	93.732 ± 0.003°
γ	109.808 ± 0.004°
Cell volume	7232.7 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3042
Residual factor for significantly intense reflections	0.1266
Weighted residual factors for significantly intense reflections	0.3072
Weighted residual factors for all reflections included in the refinement	0.4142
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217482 (current)	2019-08-10	cif/ Adding structures of 1552178 via cif-deposit CGI script.	1552178.cif