Crystallography Open Database

Information card for entry 7126320

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Structure parameters

Formula	C93 H95 B F24 N4 O3
Calculated formula	C93 H95 B F24 N4 O3
SMILES	O1Cc2ccc(CN(Cc3cc(ccc3)CN(Cc3ccc(COCCOCC1)cc3)C)C)cc2.n1(c[n+](cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Interlocking increases the persistence of N-heterocyclic carbenes in solution.
Authors of publication	Hsueh, Fang-Che; Tsai, Chi-You; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	35
Pages of publication	4773 - 4776
a	18.9774 ± 0.0003 Å
b	14.0644 ± 0.0002 Å
c	34.0542 ± 0.0004 Å
α	90°
β	91.842 ± 0.001°
γ	90°
Cell volume	9084.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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