Crystallography Open Database

Information card for entry 1557815

Preview

Coordinates	1557815.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Spiro-OMeTAD
Formula	C81 H68 N4 O8
Calculated formula	C81 H68 N4 O8
SMILES	O(c1ccc(N(c2cc3C4(c5c(ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)c5)c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc45)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4c3cc2)c2ccc(OC)cc2)cc1)C
Title of publication	Enhanced emission in organic nanocrystals via asymmetrical design of spirocyclic aromatic hydrocarbons.
Authors of publication	Li, Yin-Xiang; Dong, Xue-Mei; Yu, Meng-Na; Liu, Wei; Nie, Yi-Jie; Eginligil, Mustafa; Liu, Ju-Qing; Jiang, Wen-Jie; Wang, Xiao-Jing; Xu, Chun-Xiang; Xie, Ling-Hai; Huang, Wei
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	18
Pages of publication	9964 - 9968
a	13.6605 ± 0.0017 Å
b	14.7195 ± 0.0018 Å
c	17.277 ± 0.002 Å
α	86.231 ± 0.005°
β	68.978 ± 0.005°
γ	80.007 ± 0.005°
Cell volume	3193.5 ± 0.7 Å³
Cell temperature	140 K
Ambient diffraction temperature	143.99 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	0.0445
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.0467
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1557815.cif
252854	2020-06-05	cif/ Updating files of 1557815, 1557816 Original log message: Adding full bibliography for 1557815--1557816.cif.	1557815.cif
250913	2020-04-18	cif/ Adding structures of 1557815, 1557816 via cif-deposit CGI script.	1557815.cif