Crystallography Open Database

Information card for entry 9014004

Preview

Coordinates	9014004.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Carbon
Formula	C
Calculated formula	C
SMILES	[C]
Title of publication	The carbon allotrope hexagonite and its potential synthesis from cold compression of carbon nanotubes
Authors of publication	Bucknum, M. J.; Castro, E. A.
Journal of publication	Journal of Chemical Theory and Computation
Year of publication	2006
Journal volume	2
Pages of publication	775 - 781
a	4.89 Å
b	4.89 Å
c	3.88 Å
α	90°
β	90°
γ	120°
Cell volume	80.349 Å³
Number of distinct elements	1
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292002 (current)	2024-05-23	Inserting missing Z values into entries of range 9	9014004.cif
282068	2023-03-26	cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop.	9014004.cif
282053	2023-03-24	cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs.	9014004.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9014004.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9014004.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9014004.cif
20519	2011-06-11	smi/* and cif/* Adding SMILES for all structures with nel=1 in the mysql entries, supossed to be pure elements. For most of them, just the element symbol remains since SMILES strings and substructure search makes no sense for compact packed structures. Only for molecularly defined substances (for example cyclosulphur moieties) a proper SMILES string has been defined. This does not add too much funcionality to substructure search but flags a large number of structures as "SMILES done". Some of them were found to be not pure elements (carbides, boranes, hydrocarbons) but were added anyway. CIF files and SQL entries have been fixed for these as well as for other with obviously wrong formulas.	9014004.cif
1214	2010-06-10	cif/9/ Adding new CIFs from the AMCSD-resynchronisation-2010.04.24/ data processing.	9014004.cif